(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid

C14H21NO3S — CID 61173794

IUPAC(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCc1cc(C(=O)N[C@H](C(=O)O)C(C)CC)sc1C
InChIInChI=1S/C14H21NO3S/c1-5-8(3)12(14(17)18)15-13(16)11-7-10(6-2)9(4)19-11/h7-8,12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t8?,12-/m0/s1
InChIKeyGWUUNCWGNFATAF-MYIOLCAUSA-N
MW283.39 g/mol
LogP2.85
Rot. Bonds6

About (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid

(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 61173794) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID61173794
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCc1cc(C(=O)N[C@H](C(=O)O)C(C)CC)sc1C
InChIInChI=1S/C14H21NO3S/c1-5-8(3)12(14(17)18)15-13(16)11-7-10(6-2)9(4)19-11/h7-8,12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t8?,12-/m0/s1
InChIKeyGWUUNCWGNFATAF-MYIOLCAUSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
(2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975412
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2-phenylacetic acid
CID 103804649
(2R)-2-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
CID 54991565
methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 93038369
N-benzhydryl-4-ethyl-5-methylthiophene-2-carboxamide
CID 7536278
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid
CID 61172933
(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194448
(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 61173100
(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 110835380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid (CID 61173794) is (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid is CCc1cc(C(=O)N[C@H](C(=O)O)C(C)CC)sc1C.
What is the InChIKey of (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is GWUUNCWGNFATAF-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-5-8(3)12(14(17)18)15-13(16)11-7-10(6-2)9(4)19-11/h7-8,12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t8?,12-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid?
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61173794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).