2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid

C13H18NO6P — CID 18403192

IUPAC2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid
SMILESCc1cccc(CP(=O)(O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H18NO6P/c1-9-3-2-4-10(7-9)8-21(19,20)14-11(13(17)18)5-6-12(15)16/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyPEUZLKMPHXDVCI-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.59
Rot. Bonds8

About 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid

2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid (PubChem CID 18403192) has the molecular formula C13H18NO6P and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid
PubChem CID18403192
Molecular FormulaC13H18NO6P
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Name2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid
SMILESCc1cccc(CP(=O)(O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H18NO6P/c1-9-3-2-4-10(7-9)8-21(19,20)14-11(13(17)18)5-6-12(15)16/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyPEUZLKMPHXDVCI-UHFFFAOYSA-N
XLogP1.59
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
CID 18472848
2-[[hydroxy(pyridin-3-ylmethyl)phosphoryl]amino]pentanedioic acid
CID 18403144
2-[[benzyl(hydroxy)phosphoryl]amino]butanoic acid
CID 18472741
4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid
CID 151655394
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid
CID 67255747
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190391
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid?
The IUPAC name of 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid (CID 18403192) is 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid is Cc1cccc(CP(=O)(O)NC(CCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid?
The InChIKey is PEUZLKMPHXDVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO6P/c1-9-3-2-4-10(7-9)8-21(19,20)14-11(13(17)18)5-6-12(15)16/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20).
What are the key properties of 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid?
2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid has a molecular weight of 315.26 g/mol, XLogP of 1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 18403192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).