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

C16H23NO4 — CID 120614449

IUPAC(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-5-6-14(16(19)20)17-15(18)11(2)12-7-9-13(21-3)10-8-12/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t11?,14-/m0/s1
InChIKeyDDOOSIKRFHJEJW-IAXJKZSUSA-N
MW293.36 g/mol
LogP2.56
Rot. Bonds8

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

(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid (PubChem CID 120614449) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
PubChem CID120614449
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-5-6-14(16(19)20)17-15(18)11(2)12-7-9-13(21-3)10-8-12/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t11?,14-/m0/s1
InChIKeyDDOOSIKRFHJEJW-IAXJKZSUSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methoxyphenyl)propylamino]hexanoic acid
CID 122039668
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
2-(4-methoxyphenyl)-N-propan-2-ylpropanamide
CID 154459065
(2R)-2-[2-(4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 119369486
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
N-[1-(4-methoxyphenyl)pentyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119774273
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 107144006
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
CID 118859513
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(2S)-pentan-2-yl]propanamide
CID 95247403
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 107146231
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid (CID 120614449) is (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)C(C)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid?
The InChIKey is DDOOSIKRFHJEJW-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-5-6-14(16(19)20)17-15(18)11(2)12-7-9-13(21-3)10-8-12/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid?
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120614449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).