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

C18H17N2O8- — CID 10178454

IUPAC(2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OC(C(=O)O)c1ccccc1N([O-])O
InChIInChI=1S/C18H17N2O8/c21-16(22)13(10-11-6-2-1-3-7-11)19-18(25)28-15(17(23)24)12-8-4-5-9-14(12)20(26)27/h1-9,13,15,26H,10H2,(H,19,25)(H,21,22)(H,23,24)/q-1/t13-,15?/m1/s1
InChIKeySVKSVQYBBGNRBV-AFYYWNPRSA-N
MW389.34 g/mol
LogP1.93
Rot. Bonds8

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

(2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid (PubChem CID 10178454) has the molecular formula C18H17N2O8- and a molecular weight of 389.34 g/mol. Its IUPAC name is (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid
PubChem CID10178454
Molecular FormulaC18H17N2O8-
Molecular Weight389.34 g/mol
Exact Mass389.10
IUPAC Name(2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OC(C(=O)O)c1ccccc1N([O-])O
InChIInChI=1S/C18H17N2O8/c21-16(22)13(10-11-6-2-1-3-7-11)19-18(25)28-15(17(23)24)12-8-4-5-9-14(12)20(26)27/h1-9,13,15,26H,10H2,(H,19,25)(H,21,22)(H,23,24)/q-1/t13-,15?/m1/s1
InChIKeySVKSVQYBBGNRBV-AFYYWNPRSA-N
XLogP1.93
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 163160704
(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid
CID 10131549
2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
CID 11459778
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid (CID 10178454) is (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)OC(C(=O)O)c1ccccc1N([O-])O.
What is the InChIKey of (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid?
The InChIKey is SVKSVQYBBGNRBV-AFYYWNPRSA-N. The full InChI is InChI=1S/C18H17N2O8/c21-16(22)13(10-11-6-2-1-3-7-11)19-18(25)28-15(17(23)24)12-8-4-5-9-14(12)20(26)27/h1-9,13,15,26H,10H2,(H,19,25)(H,21,22)(H,23,24)/q-1/t13-,15?/m1/s1.
What are the key properties of (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid?
(2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid has a molecular weight of 389.34 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10178454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).