4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid

C19H22N2O5 — CID 120536344

IUPAC4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid
SMILESCC(NC(=O)c1ccco1)C(=O)N(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C19H22N2O5/c1-14(20-18(24)16-9-6-12-26-16)19(25)21(11-5-10-17(22)23)13-15-7-3-2-4-8-15/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,20,24)(H,22,23)
InChIKeyBXEMRLIYOIUCOE-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.29
Rot. Bonds9

About 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid

4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid (PubChem CID 120536344) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid
PubChem CID120536344
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid
SMILESCC(NC(=O)c1ccco1)C(=O)N(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C19H22N2O5/c1-14(20-18(24)16-9-6-12-26-16)19(25)21(11-5-10-17(22)23)13-15-7-3-2-4-8-15/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,20,24)(H,22,23)
InChIKeyBXEMRLIYOIUCOE-UHFFFAOYSA-N
XLogP2.29
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid
CID 129414649
N-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51147843
2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 120517994
N-[1-[ethyl(2-hydroxyethyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 60653730
4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
CID 120606664
N-(3-aminopropyl)-N-benzyl-2-(carbamoylamino)propanamide
CID 120649030
N-[1-[2-hydroxyethyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 60652573
2-[tert-butyl-[2-(furan-2-carbonylamino)propanoyl]amino]acetic acid
CID 79262022
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
N-[1-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51143508
N-[(1S)-1-[benzyl(methyl)amino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1159803

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid (CID 120536344) is 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid is CC(NC(=O)c1ccco1)C(=O)N(CCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid?
The InChIKey is BXEMRLIYOIUCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-14(20-18(24)16-9-6-12-26-16)19(25)21(11-5-10-17(22)23)13-15-7-3-2-4-8-15/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid?
4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid has a molecular weight of 358.39 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 120536344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).