(2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid

C11H15NO4S — CID 81126687

IUPAC(2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCOc1ccsc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H15NO4S/c1-6(2)8(11(14)15)12-10(13)9-7(16-3)4-5-17-9/h4-6,8H,1-3H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyFHSNKAJOXBWADM-QMMMGPOBSA-N
MW257.31 g/mol
LogP1.60
Rot. Bonds5

About (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81126687) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81126687
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCOc1ccsc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H15NO4S/c1-6(2)8(11(14)15)12-10(13)9-7(16-3)4-5-17-9/h4-6,8H,1-3H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyFHSNKAJOXBWADM-QMMMGPOBSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-but-3-yn-2-yl-3-methoxythiophene-2-carboxamide
CID 114390087
N-[(2S)-1-aminopropan-2-yl]-3-methoxythiophene-2-carboxamide
CID 120508214
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
2-hydroxy-3-[(3-methoxythiophene-2-carbonyl)amino]propanoic acid
CID 81127121
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide
CID 106355861
methyl 2-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80641746
3-methoxy-N-pent-1-yn-3-ylthiophene-2-carboxamide
CID 103579170
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methoxythiophene-2-carboxamide
CID 102673854
N-carbamoyl-3-methoxythiophene-2-carboxamide
CID 81128193
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
(2R)-2-[(2-fluoro-6-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79010897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid (CID 81126687) is (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid is COc1ccsc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is FHSNKAJOXBWADM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-6(2)8(11(14)15)12-10(13)9-7(16-3)4-5-17-9/h4-6,8H,1-3H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81126687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).