(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid

C17H25NO4 — CID 94966664

IUPAC(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-3-4-7-15(17(20)21)18-16(19)8-5-6-13-9-11-14(22-2)12-10-13/h9-12,15H,3-8H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyUMQCQSOMMMJTLX-HNNXBMFYSA-N
MW307.39 g/mol
LogP2.78
Rot. Bonds10

About (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid

(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid (PubChem CID 94966664) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
PubChem CID94966664
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-3-4-7-15(17(20)21)18-16(19)8-5-6-13-9-11-14(22-2)12-10-13/h9-12,15H,3-8H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyUMQCQSOMMMJTLX-HNNXBMFYSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
CID 120614449
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
N-hydroxy-4-(4-methoxyphenyl)butanamide
CID 53384800
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid (CID 94966664) is (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid?
The InChIKey is UMQCQSOMMMJTLX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-7-15(17(20)21)18-16(19)8-5-6-13-9-11-14(22-2)12-10-13/h9-12,15H,3-8H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid?
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 94966664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).