(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid

C12H12N2O4 — CID 12771374

IUPAC(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESN#CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H12N2O4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6,8H2,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyDGACMDXDOMCSTI-SNVBAGLBSA-N
MW248.24 g/mol
LogP1.28
Rot. Bonds5

About (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid

(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 12771374) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID12771374
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESN#CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H12N2O4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6,8H2,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyDGACMDXDOMCSTI-SNVBAGLBSA-N
XLogP1.28
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309246
3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid (CID 12771374) is (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid is N#CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is DGACMDXDOMCSTI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6,8H2,(H,14,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 12771374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).