(2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride

C12H21ClN2OS — CID 119709408

IUPAC(2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride
SMILESCc1ccc(CNC(=O)[C@@H](N)C(C)(C)C)s1.Cl
InChIInChI=1S/C12H20N2OS.ClH/c1-8-5-6-9(16-8)7-14-11(15)10(13)12(2,3)4;/h5-6,10H,7,13H2,1-4H3,(H,14,15);1H/t10-;/m1./s1
InChIKeyCBULWKJNDGEIKS-HNCPQSOCSA-N
MW276.83 g/mol
LogP2.47
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride (PubChem CID 119709408) has the molecular formula C12H21ClN2OS and a molecular weight of 276.83 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride
PubChem CID119709408
Molecular FormulaC12H21ClN2OS
Molecular Weight276.83 g/mol
Exact Mass276.11
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride
SMILESCc1ccc(CNC(=O)[C@@H](N)C(C)(C)C)s1.Cl
InChIInChI=1S/C12H20N2OS.ClH/c1-8-5-6-9(16-8)7-14-11(15)10(13)12(2,3)4;/h5-6,10H,7,13H2,1-4H3,(H,14,15);1H/t10-;/m1./s1
InChIKeyCBULWKJNDGEIKS-HNCPQSOCSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.83
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377
(2S)-2-amino-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 79022853
(2R)-2-amino-N-[(5-methylthiophen-2-yl)methyl]-2-phenylacetamide
CID 62058382
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119815755
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea
CID 111337985
2-amino-3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 76897490
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide
CID 119815756
6-amino-2-methyl-N-[(5-methylthiophen-2-yl)methyl]heptanamide
CID 65291508
2-amino-4-methoxy-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 62475607
2-amino-N-[(5-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120786149
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
3-amino-2,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]propanamide
CID 81489224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride (CID 119709408) is (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride is Cc1ccc(CNC(=O)[C@@H](N)C(C)(C)C)s1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride?
The InChIKey is CBULWKJNDGEIKS-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H20N2OS.ClH/c1-8-5-6-9(16-8)7-14-11(15)10(13)12(2,3)4;/h5-6,10H,7,13H2,1-4H3,(H,14,15);1H/t10-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride has a molecular weight of 276.83 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119709408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).