4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C19H30NO7P — CID 70051568

IUPAC4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCCOP(=O)(OCC)O[C@@H](Cc1ccccc1)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C19H30NO7P/c1-5-25-28(24,26-6-2)27-16(14-15-10-8-7-9-11-15)18(23)20-19(3,4)13-12-17(21)22/h7-11,16H,5-6,12-14H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyTYFLUPISGZFHRH-INIZCTEOSA-N
MW415.42 g/mol
LogP3.56
Rot. Bonds13

About 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid

4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 70051568) has the molecular formula C19H30NO7P and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID70051568
Molecular FormulaC19H30NO7P
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCCOP(=O)(OCC)O[C@@H](Cc1ccccc1)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C19H30NO7P/c1-5-25-28(24,26-6-2)27-16(14-15-10-8-7-9-11-15)18(23)20-19(3,4)13-12-17(21)22/h7-11,16H,5-6,12-14H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyTYFLUPISGZFHRH-INIZCTEOSA-N
XLogP3.56
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 70051568) is 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CCOP(=O)(OCC)O[C@@H](Cc1ccccc1)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is TYFLUPISGZFHRH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30NO7P/c1-5-25-28(24,26-6-2)27-16(14-15-10-8-7-9-11-15)18(23)20-19(3,4)13-12-17(21)22/h7-11,16H,5-6,12-14H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 415.42 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70051568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).