4-[(2-methylfuran-3-carbonyl)amino]butanoic acid

C10H13NO4 — CID 16777160

IUPAC4-[(2-methylfuran-3-carbonyl)amino]butanoic acid
SMILESCc1occc1C(=O)NCCCC(=O)O
InChIInChI=1S/C10H13NO4/c1-7-8(4-6-15-7)10(14)11-5-2-3-9(12)13/h4,6H,2-3,5H2,1H3,(H,11,14)(H,12,13)
InChIKeyHYQGXFMBICUARX-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.18
Rot. Bonds5

About 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid

4-[(2-methylfuran-3-carbonyl)amino]butanoic acid (PubChem CID 16777160) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methylfuran-3-carbonyl)amino]butanoic acid
PubChem CID16777160
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name4-[(2-methylfuran-3-carbonyl)amino]butanoic acid
SMILESCc1occc1C(=O)NCCCC(=O)O
InChIInChI=1S/C10H13NO4/c1-7-8(4-6-15-7)10(14)11-5-2-3-9(12)13/h4,6H,2-3,5H2,1H3,(H,11,14)(H,12,13)
InChIKeyHYQGXFMBICUARX-UHFFFAOYSA-N
XLogP1.18
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.18
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-N-pentylfuran-3-carboxamide
CID 4127379
5-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-5-oxopentanoic acid
CID 5103163
2,2-dimethyl-5-[(2-methylfuran-3-carbonyl)amino]pentanoic acid
CID 146150349
3-[methyl-(2-methylfuran-3-carbonyl)amino]propanoic acid
CID 60989961
2-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 23825130
N-(3-imidazol-1-ylpropyl)-2-methylfuran-3-carboxamide
CID 3766728
2-methyl-N-[2-oxo-2-(propylamino)ethyl]furan-3-carboxamide
CID 35352937
3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]propanoic acid
CID 29261712
3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422677
4-[(2,4-dihydroxybenzoyl)amino]butanoic acid
CID 16796144
3-[2-[(2-methylfuran-3-carbonyl)amino]ethyl]benzoic acid
CID 63793514
4-[(2-fluoro-5-methylbenzoyl)amino]butanoic acid
CID 62514075

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid (CID 16777160) is 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid is Cc1occc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid?
The InChIKey is HYQGXFMBICUARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7-8(4-6-15-7)10(14)11-5-2-3-9(12)13/h4,6H,2-3,5H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid?
4-[(2-methylfuran-3-carbonyl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylfuran-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 16777160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).