2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid

C27H31N3O5 — CID 67589119

IUPAC2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)CN(C(=O)NC(Cc1ccc(-c2cccc3ccccc23)cc1)C(N)=O)C(C)(O)C(=O)O
InChIInChI=1S/C27H31N3O5/c1-17(2)16-30(27(3,35)25(32)33)26(34)29-23(24(28)31)15-18-11-13-20(14-12-18)22-10-6-8-19-7-4-5-9-21(19)22/h4-14,17,23,35H,15-16H2,1-3H3,(H2,28,31)(H,29,34)(H,32,33)
InChIKeyGXVPPLFUIQWBKD-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.36
Rot. Bonds9

About 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid

2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid (PubChem CID 67589119) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
PubChem CID67589119
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)CN(C(=O)NC(Cc1ccc(-c2cccc3ccccc23)cc1)C(N)=O)C(C)(O)C(=O)O
InChIInChI=1S/C27H31N3O5/c1-17(2)16-30(27(3,35)25(32)33)26(34)29-23(24(28)31)15-18-11-13-20(14-12-18)22-10-6-8-19-7-4-5-9-21(19)22/h4-14,17,23,35H,15-16H2,1-3H3,(H2,28,31)(H,29,34)(H,32,33)
InChIKeyGXVPPLFUIQWBKD-UHFFFAOYSA-N
XLogP3.36
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic 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

(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 70258193
2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 67589189
(2S)-2-[[[(2S)-3-amino-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanamide
CID 70258750
tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate
CID 174399195
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
CID 18393186
(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 67590007
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 54263811
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
CID 67590158
benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate
CID 142664284
3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 70258122
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid (CID 67589119) is 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid is CC(C)CN(C(=O)NC(Cc1ccc(-c2cccc3ccccc23)cc1)C(N)=O)C(C)(O)C(=O)O.
What is the InChIKey of 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The InChIKey is GXVPPLFUIQWBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-17(2)16-30(27(3,35)25(32)33)26(34)29-23(24(28)31)15-18-11-13-20(14-12-18)22-10-6-8-19-7-4-5-9-21(19)22/h4-14,17,23,35H,15-16H2,1-3H3,(H2,28,31)(H,29,34)(H,32,33).
What are the key properties of 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid has a molecular weight of 477.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67589119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).