2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid

C12H13NO6 — CID 139920935

IUPAC2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NCC(=O)C(O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C12H13NO6/c14-9(10(15)11(16)17)6-13-12(18)19-7-8-4-2-1-3-5-8/h1-5,10,15H,6-7H2,(H,13,18)(H,16,17)
InChIKeyRBVLCZYGXUXITI-UHFFFAOYSA-N
MW267.24 g/mol
LogP-0.07
Rot. Bonds6

About 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid

2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 139920935) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID139920935
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NCC(=O)C(O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C12H13NO6/c14-9(10(15)11(16)17)6-13-12(18)19-7-8-4-2-1-3-5-8/h1-5,10,15H,6-7H2,(H,13,18)(H,16,17)
InChIKeyRBVLCZYGXUXITI-UHFFFAOYSA-N
XLogP-0.07
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate
CID 165468756
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid (CID 139920935) is 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid is O=C(NCC(=O)C(O)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is RBVLCZYGXUXITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-9(10(15)11(16)17)6-13-12(18)19-7-8-4-2-1-3-5-8/h1-5,10,15H,6-7H2,(H,13,18)(H,16,17).
What are the key properties of 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid?
2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 267.24 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 139920935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).