(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid

C12H13N2O9- — CID 10131549

IUPAC(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid
SMILESN[C@H](COC(=O)OC(C(=O)O)c1ccccc1N([O-])O)C(=O)O
InChIInChI=1S/C12H13N2O9/c13-7(10(15)16)5-22-12(19)23-9(11(17)18)6-3-1-2-4-8(6)14(20)21/h1-4,7,9,20H,5,13H2,(H,15,16)(H,17,18)/q-1/t7-,9?/m1/s1
InChIKeyDIXXKNWVMDHIFG-YOXFSPIKSA-N
MW329.24 g/mol
LogP0.07
Rot. Bonds7

About (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid

(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid (PubChem CID 10131549) has the molecular formula C12H13N2O9- and a molecular weight of 329.24 g/mol. Its IUPAC name is (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid
PubChem CID10131549
Molecular FormulaC12H13N2O9-
Molecular Weight329.24 g/mol
Exact Mass329.06
IUPAC Name(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid
SMILESN[C@H](COC(=O)OC(C(=O)O)c1ccccc1N([O-])O)C(=O)O
InChIInChI=1S/C12H13N2O9/c13-7(10(15)16)5-22-12(19)23-9(11(17)18)6-3-1-2-4-8(6)14(20)21/h1-4,7,9,20H,5,13H2,(H,15,16)(H,17,18)/q-1/t7-,9?/m1/s1
InChIKeyDIXXKNWVMDHIFG-YOXFSPIKSA-N
XLogP0.07
TPSA182.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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
2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928
bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride
CID 160650244
2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
CID 21454891
(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
CID 165348804
2-amino-3-(2-carbamoylphenoxy)propanoic acid
CID 65441784
2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
CID 122589190
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione
CID 174884413
2-amino-4-hydroxy-4-phenylbutanoic acid
CID 11997564
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethoxy]propanoic acid
CID 118658592

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid?
The IUPAC name of (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid (CID 10131549) is (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid is N[C@H](COC(=O)OC(C(=O)O)c1ccccc1N([O-])O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid?
The InChIKey is DIXXKNWVMDHIFG-YOXFSPIKSA-N. The full InChI is InChI=1S/C12H13N2O9/c13-7(10(15)16)5-22-12(19)23-9(11(17)18)6-3-1-2-4-8(6)14(20)21/h1-4,7,9,20H,5,13H2,(H,15,16)(H,17,18)/q-1/t7-,9?/m1/s1.
What are the key properties of (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid?
(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid has a molecular weight of 329.24 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid is sourced from PubChem (CID 10131549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).