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H-D-Ile-Asp-OH

CAT: 0926-FI108258-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FI108258-01Size:1 mg
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CAS Number
120067-35-8
MDL Number
MFCD00237841
Smiles
CC[C@@H] (C) [C@H] (C (=O) N[C@@H] (CC (=O) O) C (=O) O) N
Molecular Formula
C10H18N2O5
Molecular Weight
246.26 g/mol
Controlled
No

Chemical Information

H-D-Ile-Asp-OH
CAS Number120067-35-8
PubChem CID7020020
IUPAC Name(2S)-2-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]butanedioic acid
Molecular FormulaC10H18N2O5
Molecular Weight246.26
XLogP-4
Topological Polar Surface Area130
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count17
Formal Charge0
Complexity305
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
InChI
InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6+,8-/m1/s1
InChIKey
WKXVAXOSIPTXEC-GKROBHDKSA-N
Chemical Structure
2D Structure
2D structure of H-D-Ile-Asp-OH
CAS: 120067-35-8
CID: 7020020
Formula: C10H18N2O5
MW: 246.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.26
XLogP3-4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass246.12157168
Monoisotopic Mass246.12157168
Topological Polar Surface Area130 Ų
Heavy Atom Count17
Formal Charge0
Complexity305
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

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