(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid

C17H18N2O4S — CID 71389639

IUPAC(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
SMILESO=C(N[C@@H](CSCc1ccncc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H18N2O4S/c20-16(21)15(12-24-11-14-6-8-18-9-7-14)19-17(22)23-10-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyNSKBAOCXPSBVLG-HNNXBMFYSA-N
MW346.41 g/mol
LogP2.69
Rot. Bonds8

About (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid

(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid (PubChem CID 71389639) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
PubChem CID71389639
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
SMILESO=C(N[C@@H](CSCc1ccncc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H18N2O4S/c20-16(21)15(12-24-11-14-6-8-18-9-7-14)19-17(22)23-10-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyNSKBAOCXPSBVLG-HNNXBMFYSA-N
XLogP2.69
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic 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

(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 87534404
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239
3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103821039
(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid
CID 10858403
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 54516732

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid (CID 71389639) is (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid is O=C(N[C@@H](CSCc1ccncc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid?
The InChIKey is NSKBAOCXPSBVLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-16(21)15(12-24-11-14-6-8-18-9-7-14)19-17(22)23-10-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid?
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 71389639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).