2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid

C19H27ClN2O4 — CID 120977675

IUPAC2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCNC(=O)C(C)(C)C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O4/c1-5-19(17(25)26,13-8-10-14(20)11-9-13)22-15(23)7-6-12-21-16(24)18(2,3)4/h8-11H,5-7,12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyJWFWZXLDHPXDEF-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.09
Rot. Bonds8

About 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid

2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid (PubChem CID 120977675) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
PubChem CID120977675
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCNC(=O)C(C)(C)C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O4/c1-5-19(17(25)26,13-8-10-14(20)11-9-13)22-15(23)7-6-12-21-16(24)18(2,3)4/h8-11H,5-7,12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyJWFWZXLDHPXDEF-UHFFFAOYSA-N
XLogP3.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 120977719
2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid
CID 120977860
N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
2-(4-chlorophenyl)-2-[3-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977792
2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 120977758
methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate
CID 95308682
2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
CID 120977695
2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
CID 120977669
2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-phenylbutanoic acid
CID 119202071
2-(4-ethoxybutanoylamino)-2-phenylbutanoic acid
CID 119201999
2-(4-chlorophenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]butanoic acid
CID 120977689
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2,2-dimethylpropanamide
CID 108542872

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid (CID 120977675) is 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid is CCC(NC(=O)CCCNC(=O)C(C)(C)C)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid?
The InChIKey is JWFWZXLDHPXDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-5-19(17(25)26,13-8-10-14(20)11-9-13)22-15(23)7-6-12-21-16(24)18(2,3)4/h8-11H,5-7,12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid?
2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid has a molecular weight of 382.89 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid is sourced from PubChem (CID 120977675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).