3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid

C12H17NO4S — CID 66000931

IUPAC3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid
SMILESCC(O)(CNC(=O)CCc1cccs1)CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-12(17,7-11(15)16)8-13-10(14)5-4-9-3-2-6-18-9/h2-3,6,17H,4-5,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyIEZJFNRWYKEQQM-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.02
Rot. Bonds7

About 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid

3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid (PubChem CID 66000931) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid
PubChem CID66000931
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid
SMILESCC(O)(CNC(=O)CCc1cccs1)CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-12(17,7-11(15)16)8-13-10(14)5-4-9-3-2-6-18-9/h2-3,6,17H,4-5,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyIEZJFNRWYKEQQM-UHFFFAOYSA-N
XLogP1.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-2-[(2-methyl-3-thiophen-2-ylpropanoyl)amino]pentanoic acid
CID 71915583
4-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001520
4-[3-(4-Fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001913
4-[3-(2-Fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003124
4-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003521
3-[2-(3-Thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167904805
N-(2-cyclopropyl-2-hydroxypropyl)-2-(thiophen-2-yl)acetamide
CID 52992730
(R)-2-(3-(thiophen-2-yl)propanamido)-3-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylthio)propanoic acid
CID 44414920
(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 54312848
(2R)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 57109304
(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid
CID 59989903
2-(3-Thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 67173411

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid (CID 66000931) is 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid is CC(O)(CNC(=O)CCc1cccs1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid?
The InChIKey is IEZJFNRWYKEQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(17,7-11(15)16)8-13-10(14)5-4-9-3-2-6-18-9/h2-3,6,17H,4-5,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(3-thiophen-2-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 66000931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).