3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid

C18H20N2O5 — CID 119220848

IUPAC3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1
InChIInChI=1S/C18H20N2O5/c1-12(10-16(21)22)19-17(23)14(11-13-6-3-2-4-7-13)20-18(24)15-8-5-9-25-15/h2-9,12,14H,10-11H2,1H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyGCPZGOBVDUDIDO-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.60
Rot. Bonds8

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

3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 119220848) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
PubChem CID119220848
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1
InChIInChI=1S/C18H20N2O5/c1-12(10-16(21)22)19-17(23)14(11-13-6-3-2-4-7-13)20-18(24)15-8-5-9-25-15/h2-9,12,14H,10-11H2,1H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyGCPZGOBVDUDIDO-UHFFFAOYSA-N
XLogP1.60
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-methylhexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 78768077
2-[[(2S)-2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 124704803
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
N-[(2R)-1-[2-(2-methylpropanoylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31011970
2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119223465
N-[(2S)-1-phenylpropan-2-yl]furan-2-carboxamide
CID 768448
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
N-[1-oxo-3-phenyl-1-(1-pyridin-4-ylethylamino)propan-2-yl]furan-2-carboxamide
CID 78775920
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 2207439
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 119629009
2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119241703

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid (CID 119220848) is 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1.
What is the InChIKey of 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid?
The InChIKey is GCPZGOBVDUDIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12(10-16(21)22)19-17(23)14(11-13-6-3-2-4-7-13)20-18(24)15-8-5-9-25-15/h2-9,12,14H,10-11H2,1H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid?
3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 119220848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).