4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid

C12H17NO3S — CID 82010120

IUPAC4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Cc1ccsc1
InChIInChI=1S/C12H17NO3S/c1-9(2-3-12(15)16)7-13-11(14)6-10-4-5-17-8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyKHSPXDAYPNIMOT-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.91
Rot. Bonds7

About 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid

4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid (PubChem CID 82010120) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
PubChem CID82010120
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Cc1ccsc1
InChIInChI=1S/C12H17NO3S/c1-9(2-3-12(15)16)7-13-11(14)6-10-4-5-17-8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyKHSPXDAYPNIMOT-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-(thiophen-3-ylcarbamoylamino)pentanoic acid
CID 82014771
2-[[(2-thiophen-3-ylacetyl)amino]methyl]butanoic acid
CID 65219165
5-[[2-(4-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 82687958
5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 82689160
5-phenyl-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 120547119
N-(5-bromo-4-methylpentyl)-2-thiophen-3-ylacetamide
CID 106158024
2-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 62883842
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
2-hydroxy-4-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 107831984
N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide
CID 107156940
1-(4-hydroxy-2-methylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504571
5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-methylpentanoic acid
CID 107339460

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid (CID 82010120) is 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid is CC(CCC(=O)O)CNC(=O)Cc1ccsc1.
What is the InChIKey of 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid?
The InChIKey is KHSPXDAYPNIMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(2-3-12(15)16)7-13-11(14)6-10-4-5-17-8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid?
4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid is sourced from PubChem (CID 82010120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).