(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid

C15H17NO6 — CID 10638414

IUPAC(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
SMILESC=CC[C@@H](C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO6/c1-2-6-11(13(17)18)12(14(19)20)16-15(21)22-9-10-7-4-3-5-8-10/h2-5,7-8,11-12H,1,6,9H2,(H,16,21)(H,17,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyMRDHIMMUNUDOPV-NEPJUHHUSA-N
MW307.30 g/mol
LogP1.64
Rot. Bonds8

About (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid

(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid (PubChem CID 10638414) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
PubChem CID10638414
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
SMILESC=CC[C@@H](C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO6/c1-2-6-11(13(17)18)12(14(19)20)16-15(21)22-9-10-7-4-3-5-8-10/h2-5,7-8,11-12H,1,6,9H2,(H,16,21)(H,17,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyMRDHIMMUNUDOPV-NEPJUHHUSA-N
XLogP1.64
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic 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

2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
CID 20662989
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid?
The IUPAC name of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid (CID 10638414) is (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid.
What is the SMILES notation for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid?
The canonical SMILES for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid is C=CC[C@@H](C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid?
The InChIKey is MRDHIMMUNUDOPV-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17NO6/c1-2-6-11(13(17)18)12(14(19)20)16-15(21)22-9-10-7-4-3-5-8-10/h2-5,7-8,11-12H,1,6,9H2,(H,16,21)(H,17,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid?
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid has a molecular weight of 307.30 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid is sourced from PubChem (CID 10638414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).