(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid

C15H23NO3S — CID 119359559

IUPAC(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid
SMILESCc1cc(CCCC(=O)N[C@H](C(=O)O)C(C)C)c(C)s1
InChIInChI=1S/C15H23NO3S/c1-9(2)14(15(18)19)16-13(17)7-5-6-12-8-10(3)20-11(12)4/h8-9,14H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyXMXYUUFIXRPTIO-AWEZNQCLSA-N
MW297.42 g/mol
LogP2.91
Rot. Bonds7

About (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid

(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid (PubChem CID 119359559) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid
PubChem CID119359559
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid
SMILESCc1cc(CCCC(=O)N[C@H](C(=O)O)C(C)C)c(C)s1
InChIInChI=1S/C15H23NO3S/c1-9(2)14(15(18)19)16-13(17)7-5-6-12-8-10(3)20-11(12)4/h8-9,14H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyXMXYUUFIXRPTIO-AWEZNQCLSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid
CID 119363271
(2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid
CID 119368098
(2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695178
4-(2,5-dimethylthiophen-3-yl)-N-(3-hydroxy-4-methylpentyl)butanamide
CID 111970464
N-(3-aminobutyl)-4-(2,5-dimethylthiophen-3-yl)butanamide
CID 119499768
4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(ethylamino)propyl]butanamide;hydrochloride
CID 120652846
N-(2-amino-2-phenylethyl)-4-(2,5-dimethylthiophen-3-yl)butanamide;hydrochloride
CID 119529711
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(2,5-dimethylthiophen-3-yl)butanamide
CID 71974093
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 60657023
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid (CID 119359559) is (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid is Cc1cc(CCCC(=O)N[C@H](C(=O)O)C(C)C)c(C)s1.
What is the InChIKey of (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid?
The InChIKey is XMXYUUFIXRPTIO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-9(2)14(15(18)19)16-13(17)7-5-6-12-8-10(3)20-11(12)4/h8-9,14H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid?
(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119359559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).