3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid

C16H22N2O3 — CID 126433711

IUPAC3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-9-5-4-6-10(2)14(9)17-11(3)15(19)18-13-7-12(8-13)16(20)21/h4-6,11-13,17H,7-8H2,1-3H3,(H,18,19)(H,20,21)/t11-,12?,13?/m0/s1
InChIKeyZVSMBZLLXRQJPZ-HIFPTAJRSA-N
MW290.36 g/mol
LogP2.08
Rot. Bonds5

About 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid

3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 126433711) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID126433711
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-9-5-4-6-10(2)14(9)17-11(3)15(19)18-13-7-12(8-13)16(20)21/h4-6,11-13,17H,7-8H2,1-3H3,(H,18,19)(H,20,21)/t11-,12?,13?/m0/s1
InChIKeyZVSMBZLLXRQJPZ-HIFPTAJRSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,6-dimethylanilino)propanamide
CID 89462597
4-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672180
2-(2-chloro-6-methylanilino)propanamide
CID 66252713
cis-(1R,3S)-3-[(2-ethyl-6-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106323996
3-[(2-chloro-6-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66252752
N-cyclopropyl-2-[(2,6-dimethylphenyl)methylamino]propanamide
CID 112700004
2-(2-cyano-3-methylanilino)-N-cyclohexylpropanamide
CID 107804498
(2R)-2-(2,6-dimethylanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135850815
3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid
CID 136557825
(2R)-N-cyclopentyl-2-(2,5-dimethylanilino)propanamide
CID 28827851
cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678358
2-aminoacetic acid;cyclohexylmethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70568702

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid (CID 126433711) is 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid is Cc1cccc(C)c1N[C@@H](C)C(=O)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is ZVSMBZLLXRQJPZ-HIFPTAJRSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-9-5-4-6-10(2)14(9)17-11(3)15(19)18-13-7-12(8-13)16(20)21/h4-6,11-13,17H,7-8H2,1-3H3,(H,18,19)(H,20,21)/t11-,12?,13?/m0/s1.
What are the key properties of 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid?
3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 126433711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).