(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid

C7H10N2O4 — CID 59610342

IUPAC(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid
SMILESCOC(=O)N[C@@H](CCC#N)C(=O)O
InChIInChI=1S/C7H10N2O4/c1-13-7(12)9-5(6(10)11)3-2-4-8/h5H,2-3H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKeyILDQNONSRXGRKW-YFKPBYRVSA-N
MW186.17 g/mol
LogP0.10
Rot. Bonds4

About (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid

(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid (PubChem CID 59610342) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid
PubChem CID59610342
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid
SMILESCOC(=O)N[C@@H](CCC#N)C(=O)O
InChIInChI=1S/C7H10N2O4/c1-13-7(12)9-5(6(10)11)3-2-4-8/h5H,2-3H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKeyILDQNONSRXGRKW-YFKPBYRVSA-N
XLogP0.10
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetamido-4-cyanobutanoate
CID 88774072
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid
CID 172868545
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
CID 161104290
methyl N-(1-cyanooctan-4-yl)carbamate
CID 13319205
[3-carboxy-3-(methoxycarbonylamino)propyl]-formyl-oxophosphanium
CID 123606336
4-methyl-5-oxohexanenitrile
CID 11564477
(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
CID 54140960
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
methyl (2S)-4-(2-cyanoethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170770663
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457

Frequently Asked Questions

What is the IUPAC name of (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid (CID 59610342) is (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid is COC(=O)N[C@@H](CCC#N)C(=O)O.
What is the InChIKey of (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid?
The InChIKey is ILDQNONSRXGRKW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-13-7(12)9-5(6(10)11)3-2-4-8/h5H,2-3H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid?
(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid has a molecular weight of 186.17 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid is sourced from PubChem (CID 59610342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).