(2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride

C17H28ClN3O2 — CID 119685639

IUPAC(2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride
SMILESCc1cc(C)c(NC(=O)CNC(=O)[C@@H](N)C(C)(C)C)c(C)c1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-10-7-11(2)14(12(3)8-10)20-13(21)9-19-16(22)15(18)17(4,5)6;/h7-8,15H,9,18H2,1-6H3,(H,19,22)(H,20,21);1H/t15-;/m1./s1
InChIKeyPXJCOJCPUMMLEE-XFULWGLBSA-N
MW341.88 g/mol
LogP2.46
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride (PubChem CID 119685639) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride
PubChem CID119685639
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride
SMILESCc1cc(C)c(NC(=O)CNC(=O)[C@@H](N)C(C)(C)C)c(C)c1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-10-7-11(2)14(12(3)8-10)20-13(21)9-19-16(22)15(18)17(4,5)6;/h7-8,15H,9,18H2,1-6H3,(H,19,22)(H,20,21);1H/t15-;/m1./s1
InChIKeyPXJCOJCPUMMLEE-XFULWGLBSA-N
XLogP2.46
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3,3-dimethyl-N-(2,4,6-trimethylphenyl)butanamide
CID 76892574
2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 119269180
3-amino-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide;hydrochloride
CID 119269153
tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
(2R)-2-amino-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 79011703
2-amino-N-(2,6-dibromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 76892746
N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-pyrazol-1-ylpropanamide
CID 134048516
1-N,2-N,3-N-tris(2,4,6-trimethylphenyl)propane-1,2,3-tricarboxamide
CID 67992232
2-(ethylcarbamothioylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 8676937
4-chloro-N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]butan-2-yl]benzamide
CID 43009828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride (CID 119685639) is (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride is Cc1cc(C)c(NC(=O)CNC(=O)[C@@H](N)C(C)(C)C)c(C)c1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride?
The InChIKey is PXJCOJCPUMMLEE-XFULWGLBSA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/c1-10-7-11(2)14(12(3)8-10)20-13(21)9-19-16(22)15(18)17(4,5)6;/h7-8,15H,9,18H2,1-6H3,(H,19,22)(H,20,21);1H/t15-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119685639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).