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Temocaprilat

CAT: 0931-T20689-07Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T20689-07Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110221-53-9
Target
Angiotensin-converting Enzyme (ACE)
Related Pathways
Metabolism
Purity
0.9931
Bioactivity
Temocaprilat (RS5139) is an Angiotensin-converting Enzyme (ACE) inhibitor. Temocaprilat is effectively excreted in bile via cMOAT that is deficient in EHBR and that many of other ACE inhibitors have low affinity for cMOAT.
Smiles
C(C(O)=O)N1C[C@H](SC[C@H](N[C@@H](CCC2=CC=CC=C2)C(O)=O)C1=O)C3=CC=CS3
Molecular Formula
C21H24N2O5S2
Molecular Weight
448.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Temocaprilat

Temocaprilat is a non-proteinogenic alpha-amino acid.

CAS Number110221-53-9
PubChem CID443151
IUPAC Name(2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
Molecular FormulaC21H24N2O5S2
Molecular Weight448.6
XLogP0.3
Topological Polar Surface Area160
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity614
SMILES
C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3
InChI
InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1
InChIKey
KZVWEOXAPZXAFB-BQFCYCMXSA-N
Chemical Structure
2D Structure
2D structure of Temocaprilat
CAS: 110221-53-9
CID: 443151
Formula: C21H24N2O5S2
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
XLogP30.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass448.11266422
Monoisotopic Mass448.11266422
Topological Polar Surface Area160 Ų
Heavy Atom Count30
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
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CatalogName
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