4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide

C16H25N3O2 — CID 61179048

IUPAC4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)c(C)c1
InChIInChI=1S/C16H25N3O2/c1-6-18-14(20)11-7-8-12(10(2)9-11)19-15(21)13(17)16(3,4)5/h7-9,13H,6,17H2,1-5H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyJPKAOGVQGPVFOV-CYBMUJFWSA-N
MW291.40 g/mol
LogP2.06
Rot. Bonds4

About 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide

4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide (PubChem CID 61179048) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide
PubChem CID61179048
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)c(C)c1
InChIInChI=1S/C16H25N3O2/c1-6-18-14(20)11-7-8-12(10(2)9-11)19-15(21)13(17)16(3,4)5/h7-9,13H,6,17H2,1-5H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyJPKAOGVQGPVFOV-CYBMUJFWSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(aminomethyl)pentanoylamino]-N-ethyl-3-methylbenzamide
CID 65229718
2-amino-N-(2,4-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892717
N-ethyl-3-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47264617
N-ethyl-3-methyl-4-[[2-methyl-2-(methylamino)propanoyl]amino]benzamide
CID 62848154
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide
CID 63681118
4-(3-aminopropanoylamino)-N-ethyl-3-methylbenzamide
CID 54862801
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386
N-ethyl-3-methyl-4-[[2-(methylamino)acetyl]amino]benzamide;hydrochloride
CID 119714183
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
2-amino-N-[5-(ethylcarbamoyl)-2-methylphenyl]butanediamide
CID 60849802
N-ethyl-4-(heptan-4-ylamino)-3-methylbenzamide
CID 60935830

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide?
The IUPAC name of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide (CID 61179048) is 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide?
The canonical SMILES for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide is CCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)c(C)c1.
What is the InChIKey of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide?
The InChIKey is JPKAOGVQGPVFOV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-6-18-14(20)11-7-8-12(10(2)9-11)19-15(21)13(17)16(3,4)5/h7-9,13H,6,17H2,1-5H3,(H,18,20)(H,19,21)/t13-/m1/s1.
What are the key properties of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide?
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide has a molecular weight of 291.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 61179048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).