2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid

C18H25ClN2O4 — CID 120977758

IUPAC2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CNC(=O)CCC(C)C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O4/c1-4-18(17(24)25,13-6-8-14(19)9-7-13)21-16(23)11-20-15(22)10-5-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyVRXSHSQZCANYRJ-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.70
Rot. Bonds9

About 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid

2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid (PubChem CID 120977758) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
PubChem CID120977758
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CNC(=O)CCC(C)C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O4/c1-4-18(17(24)25,13-6-8-14(19)9-7-13)21-16(23)11-20-15(22)10-5-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyVRXSHSQZCANYRJ-UHFFFAOYSA-N
XLogP2.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
CID 120977675
2-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]-2-phenylbutanoic acid
CID 119202069
2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid
CID 120977721
2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
CID 120977669
2-(4-chlorophenyl)-2-[3-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977792
2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120977798
2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
CID 120977695
2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid
CID 120977929
2-(4-chlorophenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]butanoic acid
CID 120977689
2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 120977851

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid (CID 120977758) is 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid is CCC(NC(=O)CNC(=O)CCC(C)C)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid?
The InChIKey is VRXSHSQZCANYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-4-18(17(24)25,13-6-8-14(19)9-7-13)21-16(23)11-20-15(22)10-5-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid?
2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid has a molecular weight of 368.86 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 120977758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).