2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid

C14H20N2O5 — CID 43353978

IUPAC2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCCNC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-9(2)12(14(19)20)16-11(17)6-3-7-15-13(18)10-5-4-8-21-10/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKONKZSJXZOIOGB-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.01
Rot. Bonds8

About 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid

2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid (PubChem CID 43353978) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
PubChem CID43353978
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCCNC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-9(2)12(14(19)20)16-11(17)6-3-7-15-13(18)10-5-4-8-21-10/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKONKZSJXZOIOGB-UHFFFAOYSA-N
XLogP1.01
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 43418787
N-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
CID 79030673
N-[4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 65312462
N-[4-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 46532972
ethyl 2-[4-(furan-2-carbonylamino)butanoylamino]propanoate
CID 61343133
(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid
CID 107833216
N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 51181201
3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172562
3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid
CID 43172663
N-[4-oxo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]butyl]furan-2-carboxamide
CID 103722946
2-[3-(furan-2-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 43092601
methyl 4-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]butanoate
CID 30590977

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid (CID 43353978) is 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCCNC(=O)c1ccco1)C(=O)O.
What is the InChIKey of 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid?
The InChIKey is KONKZSJXZOIOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)12(14(19)20)16-11(17)6-3-7-15-13(18)10-5-4-8-21-10/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid?
2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43353978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).