(2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid

C12H16NO6P — CID 10063415

IUPAC(2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid
SMILESCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16NO6P/c1-19-20(18,9-5-3-2-4-6-9)13-10(12(16)17)7-8-11(14)15/h2-6,10H,7-8H2,1H3,(H,13,18)(H,14,15)(H,16,17)/t10-,20?/m0/s1
InChIKeyGXNJJDKOTVYWOC-SMNKDYLDSA-N
MW301.24 g/mol
LogP1.06
Rot. Bonds8

About (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid

(2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid (PubChem CID 10063415) has the molecular formula C12H16NO6P and a molecular weight of 301.24 g/mol. Its IUPAC name is (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid
PubChem CID10063415
Molecular FormulaC12H16NO6P
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name(2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid
SMILESCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16NO6P/c1-19-20(18,9-5-3-2-4-6-9)13-10(12(16)17)7-8-11(14)15/h2-6,10H,7-8H2,1H3,(H,13,18)(H,14,15)(H,16,17)/t10-,20?/m0/s1
InChIKeyGXNJJDKOTVYWOC-SMNKDYLDSA-N
XLogP1.06
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-{[hydroxy(phenyl)phosphoryl]amino}pentanedioic acid
CID 44285112
N-[(S)-Hydroxy(4-Phenylbutoxy)phosphoryl]-L-Glutamic Acid
CID 24748336
trilithium;(2S)-2-[[oxido(phenyl)phosphinothioyl]amino]pentanedioate
CID 10829566
(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]pentanedioic acid
CID 10086312
2-[[(4-Fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid
CID 18403139
2-[[(4-Fluorophenyl)-hydroxyphosphoryl]amino]pentanedioic acid
CID 18403149
2-[[(2-Fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid
CID 18403158
2-[[Hydroxy-[3-(trifluoromethyl)phenyl]phosphoryl]amino]pentanedioic acid
CID 85762306
2-[[Benzyl(hydroxy)phosphoryl]amino]pentanedioic acid
CID 9926377
2-[[Hydroxy(2-phenylethyl)phosphoryl]amino]pentanedioic acid
CID 11723197
(2S)-2-[[benzyl(hydroxy)phosphoryl]amino]pentanedioic acid
CID 15410626
2-[[Hydroxy(1-phenylethyl)phosphoryl]amino]pentanedioic acid
CID 18403083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid (CID 10063415) is (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid is COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid?
The InChIKey is GXNJJDKOTVYWOC-SMNKDYLDSA-N. The full InChI is InChI=1S/C12H16NO6P/c1-19-20(18,9-5-3-2-4-6-9)13-10(12(16)17)7-8-11(14)15/h2-6,10H,7-8H2,1H3,(H,13,18)(H,14,15)(H,16,17)/t10-,20?/m0/s1.
What are the key properties of (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid?
(2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid has a molecular weight of 301.24 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methoxy(phenyl)phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 10063415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).