(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide

C13H22N2OS — CID 61154263

IUPAC(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
SMILESCc1cc(C(C)NC(=O)[C@@H](N)C(C)C)c(C)s1
InChIInChI=1S/C13H22N2OS/c1-7(2)12(14)13(16)15-9(4)11-6-8(3)17-10(11)5/h6-7,9,12H,14H2,1-5H3,(H,15,16)/t9?,12-/m0/s1
InChIKeyCLOGTAYRSMQAMF-ACGXKRRESA-N
MW254.40 g/mol
LogP2.53
Rot. Bonds4

About (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide

(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide (PubChem CID 61154263) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
PubChem CID61154263
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
SMILESCc1cc(C(C)NC(=O)[C@@H](N)C(C)C)c(C)s1
InChIInChI=1S/C13H22N2OS/c1-7(2)12(14)13(16)15-9(4)11-6-8(3)17-10(11)5/h6-7,9,12H,14H2,1-5H3,(H,15,16)/t9?,12-/m0/s1
InChIKeyCLOGTAYRSMQAMF-ACGXKRRESA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide
CID 76926296
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936594
2-(azetidin-3-yl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propanamide
CID 116675057
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 71940856
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]ethyl]-2-methylpropanamide
CID 86931458
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 124592558
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 39167644
2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974946
1-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119287417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide (CID 61154263) is (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide is Cc1cc(C(C)NC(=O)[C@@H](N)C(C)C)c(C)s1.
What is the InChIKey of (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide?
The InChIKey is CLOGTAYRSMQAMF-ACGXKRRESA-N. The full InChI is InChI=1S/C13H22N2OS/c1-7(2)12(14)13(16)15-9(4)11-6-8(3)17-10(11)5/h6-7,9,12H,14H2,1-5H3,(H,15,16)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide has a molecular weight of 254.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 61154263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).