(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid

C15H20ClNO4 — CID 107144268

IUPAC(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cc(Cl)ccc1OC)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-3-4-5-12(15(19)20)17-14(18)9-10-8-11(16)6-7-13(10)21-2/h6-8,12H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyTURUINQKPSRYCS-LBPRGKRZSA-N
MW313.78 g/mol
LogP2.65
Rot. Bonds8

About (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid (PubChem CID 107144268) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid
PubChem CID107144268
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cc(Cl)ccc1OC)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-3-4-5-12(15(19)20)17-14(18)9-10-8-11(16)6-7-13(10)21-2/h6-8,12H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyTURUINQKPSRYCS-LBPRGKRZSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107563797
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]butanoic acid
CID 43388208
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]hexanoic acid
CID 61184596
2-(5-chloro-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65312632
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 61143813
2-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 113351921
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750
2-(5-chloro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 8866171
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid (CID 107144268) is (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cc1cc(Cl)ccc1OC)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid?
The InChIKey is TURUINQKPSRYCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-3-4-5-12(15(19)20)17-14(18)9-10-8-11(16)6-7-13(10)21-2/h6-8,12H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 107144268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).