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

C12H17NO4 — CID 114819196

IUPAC2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
SMILESCc1cc(C(=O)NCCCC(C)C(=O)O)co1
InChIInChI=1S/C12H17NO4/c1-8(12(15)16)4-3-5-13-11(14)10-6-9(2)17-7-10/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUQUFHVFJCFKWNO-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.82
Rot. Bonds6

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

2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid (PubChem CID 114819196) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
PubChem CID114819196
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
SMILESCc1cc(C(=O)NCCCC(C)C(=O)O)co1
InChIInChI=1S/C12H17NO4/c1-8(12(15)16)4-3-5-13-11(14)10-6-9(2)17-7-10/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUQUFHVFJCFKWNO-UHFFFAOYSA-N
XLogP1.82
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.82
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

5-methyl-N-[3-(methylamino)propyl]furan-3-carboxamide
CID 114819329
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682762
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
N-(5-hydroxypentyl)-5-methylfuran-3-carboxamide
CID 107319220
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440696
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
2-methyl-5-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 104681875
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
5-[[4-(dimethylamino)benzoyl]amino]-2-methylpentanoic acid
CID 104682533

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid (CID 114819196) is 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid is Cc1cc(C(=O)NCCCC(C)C(=O)O)co1.
What is the InChIKey of 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid?
The InChIKey is UQUFHVFJCFKWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(12(15)16)4-3-5-13-11(14)10-6-9(2)17-7-10/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid?
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 114819196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).