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

C13H18N2O6 — CID 66172562

IUPAC3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CCCNC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C13H18N2O6/c1-13(20,12(18)19)8-15-10(16)5-2-6-14-11(17)9-4-3-7-21-9/h3-4,7,20H,2,5-6,8H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyCPOXIFVYSDAJDW-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.26
Rot. Bonds8

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

3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172562) has the molecular formula C13H18N2O6 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66172562
Molecular FormulaC13H18N2O6
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CCCNC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C13H18N2O6/c1-13(20,12(18)19)8-15-10(16)5-2-6-14-11(17)9-4-3-7-21-9/h3-4,7,20H,2,5-6,8H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyCPOXIFVYSDAJDW-UHFFFAOYSA-N
XLogP-0.26
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002517
N-[4-[[2-(2-fluorophenyl)-2-methylpropyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 51103819
2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
CID 43353978
N-[2-(pentanoylamino)ethyl]furan-2-carboxamide
CID 33189840
(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid
CID 107833216
N-[10-(furan-2-carbonylamino)decyl]furan-2-carboxamide
CID 3147438
N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]furan-2-carboxamide
CID 71875126
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 43418787
4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003494
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-[(3-amino-2-hydroxy-3-oxopropyl)amino]-4-oxobutyl]furan-2-carboxamide
CID 106164627

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66172562) is 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)CCCNC(=O)c1ccco1)C(=O)O.
What is the InChIKey of 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is CPOXIFVYSDAJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-13(20,12(18)19)8-15-10(16)5-2-6-14-11(17)9-4-3-7-21-9/h3-4,7,20H,2,5-6,8H2,1H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 298.29 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).