(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide

C13H22N2OS — CID 103832951

IUPAC(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide
SMILESCCc1ccc(CNC(=O)[C@@H](N)[C@@H](C)CC)s1
InChIInChI=1S/C13H22N2OS/c1-4-9(3)12(14)13(16)15-8-11-7-6-10(5-2)17-11/h6-7,9,12H,4-5,8,14H2,1-3H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyCBSFNYILNSBEHT-CABZTGNLSA-N
MW254.40 g/mol
LogP2.30
Rot. Bonds6

About (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide

(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide (PubChem CID 103832951) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide
PubChem CID103832951
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide
SMILESCCc1ccc(CNC(=O)[C@@H](N)[C@@H](C)CC)s1
InChIInChI=1S/C13H22N2OS/c1-4-9(3)12(14)13(16)15-8-11-7-6-10(5-2)17-11/h6-7,9,12H,4-5,8,14H2,1-3H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyCBSFNYILNSBEHT-CABZTGNLSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]butanamide;hydrochloride
CID 119291761
(2S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]pentanamide
CID 106011877
(2R)-2-(carbamoylamino)-N-[(5-ethylthiophen-2-yl)methyl]propanamide
CID 94106356
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119727868
2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588
1-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentane-1,2-diamine
CID 106012217
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
2-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 103630100
(2S)-2-amino-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 79022853
(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974
2-amino-3-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368637

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide (CID 103832951) is (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide is CCc1ccc(CNC(=O)[C@@H](N)[C@@H](C)CC)s1.
What is the InChIKey of (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide?
The InChIKey is CBSFNYILNSBEHT-CABZTGNLSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-4-9(3)12(14)13(16)15-8-11-7-6-10(5-2)17-11/h6-7,9,12H,4-5,8,14H2,1-3H3,(H,15,16)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide?
(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide has a molecular weight of 254.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide is sourced from PubChem (CID 103832951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).