(2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride

C16H27ClN2O4 — CID 119733862

IUPAC(2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
SMILESCOc1cc(OC)c(CNC(=O)[C@@H](N)C(C)(C)C)c(OC)c1.Cl
InChIInChI=1S/C16H26N2O4.ClH/c1-16(2,3)14(17)15(19)18-9-11-12(21-5)7-10(20-4)8-13(11)22-6;/h7-8,14H,9,17H2,1-6H3,(H,18,19);1H/t14-;/m1./s1
InChIKeyIQGXRGRRMGHELZ-PFEQFJNWSA-N
MW346.86 g/mol
LogP2.12
Rot. Bonds6

About (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride (PubChem CID 119733862) has the molecular formula C16H27ClN2O4 and a molecular weight of 346.86 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
PubChem CID119733862
Molecular FormulaC16H27ClN2O4
Molecular Weight346.86 g/mol
Exact Mass346.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
SMILESCOc1cc(OC)c(CNC(=O)[C@@H](N)C(C)(C)C)c(OC)c1.Cl
InChIInChI=1S/C16H26N2O4.ClH/c1-16(2,3)14(17)15(19)18-9-11-12(21-5)7-10(20-4)8-13(11)22-6;/h7-8,14H,9,17H2,1-6H3,(H,18,19);1H/t14-;/m1./s1
InChIKeyIQGXRGRRMGHELZ-PFEQFJNWSA-N
XLogP2.12
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119295088
(2S)-2-amino-N-[(2-methoxynaphthalen-1-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119709365
3-amino-2-methyl-3-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119733857
(2S)-2-amino-N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119820034
3-amino-N-[(2,4,6-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119295082
(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119779172
(2R)-2-amino-N-[2-(2,4,6-trimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119320832
(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
CID 119747949
methyl 2-methyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43725845
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 61148145
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119815755
1-propyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea
CID 47330110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride (CID 119733862) is (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride is COc1cc(OC)c(CNC(=O)[C@@H](N)C(C)(C)C)c(OC)c1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride?
The InChIKey is IQGXRGRRMGHELZ-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H26N2O4.ClH/c1-16(2,3)14(17)15(19)18-9-11-12(21-5)7-10(20-4)8-13(11)22-6;/h7-8,14H,9,17H2,1-6H3,(H,18,19);1H/t14-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119733862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).