(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid

C11H15NO3S — CID 154125284

IUPAC(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid
SMILESCC(=O)N(c1cccs1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H15NO3S/c1-7(2)10(11(14)15)12(8(3)13)9-5-4-6-16-9/h4-7,10H,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyOBBYSTXEPBAAHL-JTQLQIEISA-N
MW241.31 g/mol
LogP2.21
Rot. Bonds4

About (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid

(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid (PubChem CID 154125284) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid
PubChem CID154125284
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid
SMILESCC(=O)N(c1cccs1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H15NO3S/c1-7(2)10(11(14)15)12(8(3)13)9-5-4-6-16-9/h4-7,10H,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyOBBYSTXEPBAAHL-JTQLQIEISA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 43527695
2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid
CID 175014913
2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid
CID 115164997
2-hydroxy-N-methyl-N-thiophen-2-ylpropanamide
CID 115140457
1,1,3,3-tetrathiophen-2-ylurea
CID 19774771
N-methyl-N-(1-oxo-1-thiophen-2-ylpropan-2-yl)acetamide
CID 165362140
[4-methyl-2-(2-methylpropyl)pentyl]-thiophen-2-ylcarbamic acid
CID 57122019
2-[methyl(1-thiophen-2-ylethylcarbamoyl)amino]propanoic acid
CID 62639758
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
(2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
CID 70562116
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid (CID 154125284) is (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid is CC(=O)N(c1cccs1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is OBBYSTXEPBAAHL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(2)10(11(14)15)12(8(3)13)9-5-4-6-16-9/h4-7,10H,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid?
(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 241.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 154125284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).