(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid

C16H23NO5 — CID 120614513

IUPAC(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(OC)c(OC)cc1C)C(=O)O
InChIInChI=1S/C16H23NO5/c1-5-6-7-12(16(19)20)17-15(18)11-9-14(22-4)13(21-3)8-10(11)2/h8-9,12H,5-7H2,1-4H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyIVILBLBWNSQDQD-LBPRGKRZSA-N
MW309.36 g/mol
LogP2.39
Rot. Bonds8

About (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid

(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid (PubChem CID 120614513) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
PubChem CID120614513
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(OC)c(OC)cc1C)C(=O)O
InChIInChI=1S/C16H23NO5/c1-5-6-7-12(16(19)20)17-15(18)11-9-14(22-4)13(21-3)8-10(11)2/h8-9,12H,5-7H2,1-4H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyIVILBLBWNSQDQD-LBPRGKRZSA-N
XLogP2.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
(2S)-2-[(4-methyl-6-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 120615362
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
2-[(3,5-dimethoxy-4-methylbenzoyl)amino]pentanoic acid
CID 43630471
2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076484
4,5-dimethoxy-2-methyl-N-(1-phenylpropyl)benzamide
CID 56728755
(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
CID 107144807
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
CID 107144143
(2S)-2-[(2-methoxypyridine-3-carbonyl)amino]hexanoic acid
CID 107144610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid (CID 120614513) is (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc(OC)c(OC)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid?
The InChIKey is IVILBLBWNSQDQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-6-7-12(16(19)20)17-15(18)11-9-14(22-4)13(21-3)8-10(11)2/h8-9,12H,5-7H2,1-4H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid?
(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 120614513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).