4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid

C13H20NO4P — CID 151655394

IUPAC4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid
SMILESCc1cccc(CCP(=O)(O)C(N)CCC(=O)O)c1
InChIInChI=1S/C13H20NO4P/c1-10-3-2-4-11(9-10)7-8-19(17,18)12(14)5-6-13(15)16/h2-4,9,12H,5-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyQVJSNXKYRBOPMH-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.96
Rot. Bonds7

About 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid

4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid (PubChem CID 151655394) has the molecular formula C13H20NO4P and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid
PubChem CID151655394
Molecular FormulaC13H20NO4P
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid
SMILESCc1cccc(CCP(=O)(O)C(N)CCC(=O)O)c1
InChIInChI=1S/C13H20NO4P/c1-10-3-2-4-11(9-10)7-8-19(17,18)12(14)5-6-13(15)16/h2-4,9,12H,5-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyQVJSNXKYRBOPMH-UHFFFAOYSA-N
XLogP1.96
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy-[(3-methylphenyl)methyl]phosphoryl]amino]pentanedioic acid
CID 18403192
2-amino-5-(3-methylphenyl)pentanoic acid
CID 69496067
3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190391
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid
CID 118720636
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
2-fluoro-4-(3-methylphenyl)butanoic acid
CID 84720725
4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
CID 115122741

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid?
The IUPAC name of 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid (CID 151655394) is 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid.
What is the SMILES notation for 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid?
The canonical SMILES for 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid is Cc1cccc(CCP(=O)(O)C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid?
The InChIKey is QVJSNXKYRBOPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO4P/c1-10-3-2-4-11(9-10)7-8-19(17,18)12(14)5-6-13(15)16/h2-4,9,12H,5-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid?
4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid has a molecular weight of 285.28 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid is sourced from PubChem (CID 151655394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).