(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid

C31H42N2O6 — CID 67187011

IUPAC(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(C(=O)C(=O)O)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C31H42N2O6/c1-2-3-4-5-6-7-8-9-10-14-21-32-28(34)26-19-17-25(18-20-26)23-33(29(35)31(38)39)27(30(36)37)22-24-15-12-11-13-16-24/h11-13,15-20,27H,2-10,14,21-23H2,1H3,(H,32,34)(H,36,37)(H,38,39)/t27-/m0/s1
InChIKeyZWWFNJFHYHRUKU-MHZLTWQESA-N
MW538.69 g/mol
LogP5.45
Rot. Bonds18

About (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid

(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid (PubChem CID 67187011) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
PubChem CID67187011
Molecular FormulaC31H42N2O6
Molecular Weight538.69 g/mol
Exact Mass538.30
IUPAC Name(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(C(=O)C(=O)O)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C31H42N2O6/c1-2-3-4-5-6-7-8-9-10-14-21-32-28(34)26-19-17-25(18-20-26)23-33(29(35)31(38)39)27(30(36)37)22-24-15-12-11-13-16-24/h11-13,15-20,27H,2-10,14,21-23H2,1H3,(H,32,34)(H,36,37)(H,38,39)/t27-/m0/s1
InChIKeyZWWFNJFHYHRUKU-MHZLTWQESA-N
XLogP5.45
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-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-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid
CID 90874357
2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185444
N-hexyl-4-propylbenzamide
CID 70894310
2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186890
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610
N-pentyl-4-propylbenzamide
CID 70894308
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
CID 142684599
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid (CID 67187011) is (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(C(=O)C(=O)O)[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid?
The InChIKey is ZWWFNJFHYHRUKU-MHZLTWQESA-N. The full InChI is InChI=1S/C31H42N2O6/c1-2-3-4-5-6-7-8-9-10-14-21-32-28(34)26-19-17-25(18-20-26)23-33(29(35)31(38)39)27(30(36)37)22-24-15-12-11-13-16-24/h11-13,15-20,27H,2-10,14,21-23H2,1H3,(H,32,34)(H,36,37)(H,38,39)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid?
(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid has a molecular weight of 538.69 g/mol, XLogP of 5.45, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67187011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).