(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid

C16H20ClNO4 — CID 120614077

IUPAC(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H20ClNO4/c1-2-3-4-13(16(21)22)18-15(20)10-9-14(19)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyHESKPPHUIYWHON-ZDUSSCGKSA-N
MW325.79 g/mol
LogP3.06
Rot. Bonds9

About (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid

(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 120614077) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
PubChem CID120614077
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H20ClNO4/c1-2-3-4-13(16(21)22)18-15(20)10-9-14(19)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyHESKPPHUIYWHON-ZDUSSCGKSA-N
XLogP3.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 108808855
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 108808125
4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 108744572
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid
CID 107144268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid (CID 120614077) is (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid?
The InChIKey is HESKPPHUIYWHON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-2-3-4-13(16(21)22)18-15(20)10-9-14(19)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid?
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 325.79 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 120614077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).