(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid

C16H22N2O4 — CID 120614981

IUPAC(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cccc(C(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-5-9-13(16(21)22)17-14(19)11-7-6-8-12(10-11)15(20)18(2)3/h6-8,10,13H,4-5,9H2,1-3H3,(H,17,19)(H,21,22)/t13-/m0/s1
InChIKeyRFPWBSDENIUZOV-ZDUSSCGKSA-N
MW306.36 g/mol
LogP1.76
Rot. Bonds7

About (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid

(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid (PubChem CID 120614981) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
PubChem CID120614981
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cccc(C(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-5-9-13(16(21)22)17-14(19)11-7-6-8-12(10-11)15(20)18(2)3/h6-8,10,13H,4-5,9H2,1-3H3,(H,17,19)(H,21,22)/t13-/m0/s1
InChIKeyRFPWBSDENIUZOV-ZDUSSCGKSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
CID 120614154
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid
CID 107144300
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-4-methylpentanoic acid
CID 119188321
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
CID 120614324
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
3-[3-(dimethylcarbamoyl)phenyl]-N-ethylbenzamide
CID 70972215
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid (CID 120614981) is (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cccc(C(=O)N(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid?
The InChIKey is RFPWBSDENIUZOV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-5-9-13(16(21)22)17-14(19)11-7-6-8-12(10-11)15(20)18(2)3/h6-8,10,13H,4-5,9H2,1-3H3,(H,17,19)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid?
(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 120614981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).