2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

C26H35N2O6P — CID 24776232

IUPAC2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESCC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H35N2O6P/c1-18(2)14-23(27-19(3)29)25(30)28-24(16-21-12-8-5-9-13-21)35(33,34)17-22(26(31)32)15-20-10-6-4-7-11-20/h4-13,18,22-24H,14-17H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyGRMCSCYPDCPNRA-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.44
Rot. Bonds13

About 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 24776232) has the molecular formula C26H35N2O6P and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
PubChem CID24776232
Molecular FormulaC26H35N2O6P
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESCC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H35N2O6P/c1-18(2)14-23(27-19(3)29)25(30)28-24(16-21-12-8-5-9-13-21)35(33,34)17-22(26(31)32)15-20-10-6-4-7-11-20/h4-13,18,22-24H,14-17H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyGRMCSCYPDCPNRA-UHFFFAOYSA-N
XLogP3.44
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid with MolForge

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Related Compounds

Nateglinide
CID 5311309
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
Leu-phe
CID 6992310
Val-Phe
CID 6993120
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
L-alanyl-L-phenylalanine
CID 96814
ent-Nateglinide
CID 60026
Cgs-24592
CID 189858
N-(3-((1-Aminoethyl)(Hydroxy)Phosphoryl)-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl)Alanine
CID 5478838
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
CID 10601417
Isoleucylphenylalanine
CID 435728

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 24776232) is 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The InChIKey is GRMCSCYPDCPNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N2O6P/c1-18(2)14-23(27-19(3)29)25(30)28-24(16-21-12-8-5-9-13-21)35(33,34)17-22(26(31)32)15-20-10-6-4-7-11-20/h4-13,18,22-24H,14-17H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid has a molecular weight of 502.55 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(2-acetamido-4-methylpentanoyl)amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 24776232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).