2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid

C30H36NO6P — CID 54482148

IUPAC2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid
SMILESCCOP(=O)(CC(Cc1ccc(-c2ccccc2)cc1)C(=O)C(NC(C)C(=O)O)c1ccccc1)OCC
InChIInChI=1S/C30H36NO6P/c1-4-36-38(35,37-5-2)21-27(20-23-16-18-25(19-17-23)24-12-8-6-9-13-24)29(32)28(31-22(3)30(33)34)26-14-10-7-11-15-26/h6-19,22,27-28,31H,4-5,20-21H2,1-3H3,(H,33,34)
InChIKeyXPTDWDKXEBPTJZ-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.15
Rot. Bonds15

About 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid

2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid (PubChem CID 54482148) has the molecular formula C30H36NO6P and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid
PubChem CID54482148
Molecular FormulaC30H36NO6P
Molecular Weight537.59 g/mol
Exact Mass537.23
IUPAC Name2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid
SMILESCCOP(=O)(CC(Cc1ccc(-c2ccccc2)cc1)C(=O)C(NC(C)C(=O)O)c1ccccc1)OCC
InChIInChI=1S/C30H36NO6P/c1-4-36-38(35,37-5-2)21-27(20-23-16-18-25(19-17-23)24-12-8-6-9-13-24)29(32)28(31-22(3)30(33)34)26-14-10-7-11-15-26/h6-19,22,27-28,31H,4-5,20-21H2,1-3H3,(H,33,34)
InChIKeyXPTDWDKXEBPTJZ-UHFFFAOYSA-N
XLogP6.15
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
N-benzhydryl-1-diethoxyphosphorylpropan-2-amine
CID 10882944
(2R)-4-phenyl-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 142061345
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
CID 58650642
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
2-diethoxyphosphoryl-N-(1-phenylethyl)acetamide
CID 56955836

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid?
The IUPAC name of 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid (CID 54482148) is 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid?
The canonical SMILES for 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid is CCOP(=O)(CC(Cc1ccc(-c2ccccc2)cc1)C(=O)C(NC(C)C(=O)O)c1ccccc1)OCC.
What is the InChIKey of 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid?
The InChIKey is XPTDWDKXEBPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36NO6P/c1-4-36-38(35,37-5-2)21-27(20-23-16-18-25(19-17-23)24-12-8-6-9-13-24)29(32)28(31-22(3)30(33)34)26-14-10-7-11-15-26/h6-19,22,27-28,31H,4-5,20-21H2,1-3H3,(H,33,34).
What are the key properties of 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid?
2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid has a molecular weight of 537.59 g/mol, XLogP of 6.15, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(diethoxyphosphorylmethyl)-2-oxo-1-phenyl-4-(4-phenylphenyl)butyl]amino]propanoic acid is sourced from PubChem (CID 54482148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).