(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid

C14H18ClNO3 — CID 94460375

IUPAC(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-2-3-7-12(14(18)19)16-13(17)9-10-5-4-6-11(15)8-10/h4-6,8,12H,2-3,7,9H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyDYKBDMHGZIGBIA-LBPRGKRZSA-N
MW283.75 g/mol
LogP2.64
Rot. Bonds7

About (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid (PubChem CID 94460375) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
PubChem CID94460375
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-2-3-7-12(14(18)19)16-13(17)9-10-5-4-6-11(15)8-10/h4-6,8,12H,2-3,7,9H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyDYKBDMHGZIGBIA-LBPRGKRZSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid
CID 107144268
2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid
CID 122039602
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 62504934
5-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 82854339
(2S,3R)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 94460369
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid (CID 94460375) is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid?
The InChIKey is DYKBDMHGZIGBIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-2-3-7-12(14(18)19)16-13(17)9-10-5-4-6-11(15)8-10/h4-6,8,12H,2-3,7,9H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 94460375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).