(2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride

C16H26ClN3O4 — CID 119820034

IUPAC(2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)(C)C)cc(OC)c1.Cl
InChIInChI=1S/C16H25N3O4.ClH/c1-16(2,3)14(17)15(21)18-9-13(20)19-10-6-11(22-4)8-12(7-10)23-5;/h6-8,14H,9,17H2,1-5H3,(H,18,21)(H,19,20);1H/t14-;/m1./s1
InChIKeyOTOQQOCFXAJSOQ-PFEQFJNWSA-N
MW359.85 g/mol
LogP1.55
Rot. Bonds6

About (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119820034) has the molecular formula C16H26ClN3O4 and a molecular weight of 359.85 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119820034
Molecular FormulaC16H26ClN3O4
Molecular Weight359.85 g/mol
Exact Mass359.16
IUPAC Name(2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)(C)C)cc(OC)c1.Cl
InChIInChI=1S/C16H25N3O4.ClH/c1-16(2,3)14(17)15(21)18-9-13(20)19-10-6-11(22-4)8-12(7-10)23-5;/h6-8,14H,9,17H2,1-5H3,(H,18,21)(H,19,20);1H/t14-;/m1./s1
InChIKeyOTOQQOCFXAJSOQ-PFEQFJNWSA-N
XLogP1.55
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-2-(methylamino)acetamide;hydrochloride
CID 119820030
2-(tert-butylamino)-N-(3,5-dimethoxyphenyl)acetamide
CID 27150052
(2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride
CID 119685639
(2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119733862
N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-4-(methylamino)butanamide;hydrochloride
CID 119820020
2-anilino-N-(3,5-dimethoxyphenyl)acetamide
CID 51178238
3-amino-N-(3-bromo-5-methoxyphenyl)-4,4-dimethylpentanamide
CID 82868226
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
N-(3,5-dimethoxyphenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 46594714
(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
CID 119747949
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 23996290
N-(3,5-dimethoxyphenyl)-2-sulfanylacetamide
CID 2971820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride (CID 119820034) is (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride is COc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)(C)C)cc(OC)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is OTOQQOCFXAJSOQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H25N3O4.ClH/c1-16(2,3)14(17)15(21)18-9-13(20)19-10-6-11(22-4)8-12(7-10)23-5;/h6-8,14H,9,17H2,1-5H3,(H,18,21)(H,19,20);1H/t14-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 359.85 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119820034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).