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Icatibant Impurity 21

CAT: 1299-RM-I193321-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I193321-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
186320-06-9
Synonyms
(S) -2- ((((9H-fluoren-9-yl) methoxy) carbonyl) amino) -3- (thiophen-3-yl) propanoic acid
Molecular Formula
C22H19NO4S
Molecular Weight
393.46
Target Alternative Name
Icatibant

Chemical Information

(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CAS Number186320-06-9
PubChem CID2734455
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
Molecular FormulaC22H19NO4S
Molecular Weight393.5
XLogP4.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity549
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CSC=C4)C(=O)O
InChI
InChI=1S/C22H19NO4S/c24-21(25)20(11-14-9-10-28-13-14)23-22(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13,19-20H,11-12H2,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKey
LSBZJMRHROCYGY-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CAS: 186320-06-9
CID: 2734455
Formula: C22H19NO4S
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass393.10347926
Monoisotopic Mass393.10347926
Topological Polar Surface Area104 Ų
Heavy Atom Count28
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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