3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid

C12H16N2O5 — CID 43172663

IUPAC3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCNC(=O)c1ccco1
InChIInChI=1S/C12H16N2O5/c1-8(7-11(16)17)14-10(15)4-5-13-12(18)9-3-2-6-19-9/h2-3,6,8H,4-5,7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyKXNPJLLJGJYAPE-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.38
Rot. Bonds7

About 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid

3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid (PubChem CID 43172663) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid
PubChem CID43172663
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCNC(=O)c1ccco1
InChIInChI=1S/C12H16N2O5/c1-8(7-11(16)17)14-10(15)4-5-13-12(18)9-3-2-6-19-9/h2-3,6,8H,4-5,7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyKXNPJLLJGJYAPE-UHFFFAOYSA-N
XLogP0.38
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(furan-2-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 43092601
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
3-(furan-2-carbonylamino)propanoic acid
CID 762504
4-[3-(furan-2-carbonylamino)propanoylamino]-5-phenylpentanoic acid
CID 120547174
(2S)-3-[3-(furan-2-carbonylamino)propanoylamino]-2-hydroxypropanoic acid
CID 107833526
N-[3-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 43031477
2-[3-(furan-2-carbonylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479824
N-[2-(3-methylbutanoylamino)ethyl]furan-2-carboxamide
CID 40605624
2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
CID 43353978
4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002517
N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide
CID 139016707

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid (CID 43172663) is 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCNC(=O)c1ccco1.
What is the InChIKey of 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid?
The InChIKey is KXNPJLLJGJYAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(7-11(16)17)14-10(15)4-5-13-12(18)9-3-2-6-19-9/h2-3,6,8H,4-5,7H2,1H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid?
3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 43172663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).