2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid

C12H17NO3S — CID 104682724

IUPAC2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid
SMILESCc1cscc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-8(12(15)16)4-3-5-13-11(14)10-7-17-6-9(10)2/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYRBGNOOXZRFNAN-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.29
Rot. Bonds6

About 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid

2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid (PubChem CID 104682724) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid
PubChem CID104682724
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid
SMILESCc1cscc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-8(12(15)16)4-3-5-13-11(14)10-7-17-6-9(10)2/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYRBGNOOXZRFNAN-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
5-[(4-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 107670917
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
N-(4-chlorobutyl)-4-methylthiophene-3-carboxamide
CID 106845248
N-(4-aminobutyl)-4-methylthiophene-3-carboxamide
CID 79802509
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
2-methyl-5-[(2-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 113440647
5-[(2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 104681612
5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682762
5-[(2-bromo-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440669
(2R)-4-hydroxy-2-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
CID 107823187
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid (CID 104682724) is 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid is Cc1cscc1C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid?
The InChIKey is YRBGNOOXZRFNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(12(15)16)4-3-5-13-11(14)10-7-17-6-9(10)2/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid?
2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 104682724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).