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

C12H14N2O6 — CID 70141830

IUPAC4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESNCC(=O)C(O)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O6/c13-6-9(15)12(19,10(16)17)14-11(18)20-7-8-4-2-1-3-5-8/h1-5,19H,6-7,13H2,(H,14,18)(H,16,17)
InChIKeyVARWGNWDMLOMRJ-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.79
Rot. Bonds6

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

4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 70141830) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID70141830
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESNCC(=O)C(O)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O6/c13-6-9(15)12(19,10(16)17)14-11(18)20-7-8-4-2-1-3-5-8/h1-5,19H,6-7,13H2,(H,14,18)(H,16,17)
InChIKeyVARWGNWDMLOMRJ-UHFFFAOYSA-N
XLogP-0.79
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-chlorocarbamate
CID 2755304
benzyl N-[(2R)-1-amino-4-fluoro-2-methylbutan-2-yl]carbamate
CID 129412141

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 70141830) is 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is NCC(=O)C(O)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is VARWGNWDMLOMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c13-6-9(15)12(19,10(16)17)14-11(18)20-7-8-4-2-1-3-5-8/h1-5,19H,6-7,13H2,(H,14,18)(H,16,17).
What are the key properties of 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 282.25 g/mol, XLogP of -0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 70141830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).