2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C25H33N2O7P — CID 14776280

IUPAC2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H33N2O7P/c1-18(2)13-21(23(28)27-22(24(29)30)14-19-9-5-3-6-10-19)16-35(32,33)17-26-25(31)34-15-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)
InChIKeyMUHJKRRZVJSPQN-UHFFFAOYSA-N
MW504.52 g/mol
LogP3.62
Rot. Bonds13

About 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 14776280) has the molecular formula C25H33N2O7P and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID14776280
Molecular FormulaC25H33N2O7P
Molecular Weight504.52 g/mol
Exact Mass504.20
IUPAC Name2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H33N2O7P/c1-18(2)13-21(23(28)27-22(24(29)30)14-19-9-5-3-6-10-19)16-35(32,33)17-26-25(31)34-15-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)
InChIKeyMUHJKRRZVJSPQN-UHFFFAOYSA-N
XLogP3.62
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

Mdl-28170
CID 72430
O-((-((N-(Phenylmethoxycarbonyl)alanyl)amino)ethyl)hydroxyphosphinyl)-3-phenylacetate
CID 5492457
Benzyloxycarbonyl-L-phenylalanine
CID 70878
O-(((1R)-((N-(Phenyl-methoxy-carbonyl)-alanyl)-amino)methyl)hydroxyphosphinyl)3-L-phenyllactate
CID 16741275
Carbobenzoxy-phenylalanyl(p)-leucyl-alanine
CID 5492587
Tl-3-093
CID 444425
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
CID 10601417
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 14776280) is 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is MUHJKRRZVJSPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O7P/c1-18(2)13-21(23(28)27-22(24(29)30)14-19-9-5-3-6-10-19)16-35(32,33)17-26-25(31)34-15-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33).
What are the key properties of 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 504.52 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 14776280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).