(2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid

C13H14N3O9- — CID 10155251

IUPAC(2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)OC(C(=O)O)c1ccccc1N([O-])O)C(=O)O
InChIInChI=1S/C13H14N3O9/c14-9(17)5-7(11(18)19)15-13(22)25-10(12(20)21)6-3-1-2-4-8(6)16(23)24/h1-4,7,10,23H,5H2,(H2,14,17)(H,15,22)(H,18,19)(H,20,21)/q-1/t7-,10?/m1/s1
InChIKeyXUXCDNBRKMWOHV-PVSHWOEXSA-N
MW356.27 g/mol
LogP-0.44
Rot. Bonds8

About (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid (PubChem CID 10155251) has the molecular formula C13H14N3O9- and a molecular weight of 356.27 g/mol. Its IUPAC name is (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid
PubChem CID10155251
Molecular FormulaC13H14N3O9-
Molecular Weight356.27 g/mol
Exact Mass356.07
IUPAC Name(2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)OC(C(=O)O)c1ccccc1N([O-])O)C(=O)O
InChIInChI=1S/C13H14N3O9/c14-9(17)5-7(11(18)19)15-13(22)25-10(12(20)21)6-3-1-2-4-8(6)16(23)24/h1-4,7,10,23H,5H2,(H2,14,17)(H,15,22)(H,18,19)(H,20,21)/q-1/t7-,10?/m1/s1
InChIKeyXUXCDNBRKMWOHV-PVSHWOEXSA-N
XLogP-0.44
TPSA202.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid
CID 10178454
(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid
CID 10131549
(2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 163160704
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid
CID 10145847
(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717563
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-4-amino-2-[(2-ethoxybenzoyl)amino]-4-oxobutanoic acid
CID 30120326
4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43357173
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid (CID 10155251) is (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)OC(C(=O)O)c1ccccc1N([O-])O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid?
The InChIKey is XUXCDNBRKMWOHV-PVSHWOEXSA-N. The full InChI is InChI=1S/C13H14N3O9/c14-9(17)5-7(11(18)19)15-13(22)25-10(12(20)21)6-3-1-2-4-8(6)16(23)24/h1-4,7,10,23H,5H2,(H2,14,17)(H,15,22)(H,18,19)(H,20,21)/q-1/t7-,10?/m1/s1.
What are the key properties of (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid has a molecular weight of 356.27 g/mol, XLogP of -0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10155251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).