2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid

C27H38N2O5P2 — CID 158368568

IUPAC2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)C(Cc1ccccc1)NC(=O)C(C)CP.CC(CP)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20NO2P.C13H18NO3P/c1-10(9-18)14(17)15-13(11(2)16)8-12-6-4-3-5-7-12;1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h3-7,10,13H,8-9,18H2,1-2H3,(H,15,17);2-6,9,11H,7-8,18H2,1H3,(H,14,15)(H,16,17)
InChIKeyGUIDAXOYZQYULH-UHFFFAOYSA-N
MW532.56 g/mol
LogP3.12
Rot. Bonds12

About 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid

2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid (PubChem CID 158368568) has the molecular formula C27H38N2O5P2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid
PubChem CID158368568
Molecular FormulaC27H38N2O5P2
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Name2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)C(Cc1ccccc1)NC(=O)C(C)CP.CC(CP)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20NO2P.C13H18NO3P/c1-10(9-18)14(17)15-13(11(2)16)8-12-6-4-3-5-7-12;1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h3-7,10,13H,8-9,18H2,1-2H3,(H,15,17);2-6,9,11H,7-8,18H2,1H3,(H,14,15)(H,16,17)
InChIKeyGUIDAXOYZQYULH-UHFFFAOYSA-N
XLogP3.12
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 102267737
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
(2S)-2-[[(2R)-2-(methylamino)-3-phosphanylpropanoyl]amino]-3-phenylpropanamide
CID 118910669

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid (CID 158368568) is 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid is CC(=O)C(Cc1ccccc1)NC(=O)C(C)CP.CC(CP)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is GUIDAXOYZQYULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO2P.C13H18NO3P/c1-10(9-18)14(17)15-13(11(2)16)8-12-6-4-3-5-7-12;1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h3-7,10,13H,8-9,18H2,1-2H3,(H,15,17);2-6,9,11H,7-8,18H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid?
2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 532.56 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 158368568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).