2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid

C17H15N3O7 — CID 2885080

IUPAC2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C17H15N3O7/c1-10(17(23)24)18-15(21)13(19-16(22)14-6-3-7-27-14)9-11-4-2-5-12(8-11)20(25)26/h2-10H,1H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyHGYAMJBKPQSFID-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.55
Rot. Bonds7

About 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid

2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 2885080) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID2885080
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C17H15N3O7/c1-10(17(23)24)18-15(21)13(19-16(22)14-6-3-7-27-14)9-11-4-2-5-12(8-11)20(25)26/h2-10H,1H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyHGYAMJBKPQSFID-UHFFFAOYSA-N
XLogP1.55
TPSA151.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2885205
methyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 5415762
methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 887235
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
ethyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 6054731
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 1291915
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid (CID 2885080) is 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O.
What is the InChIKey of 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is HGYAMJBKPQSFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-10(17(23)24)18-15(21)13(19-16(22)14-6-3-7-27-14)9-11-4-2-5-12(8-11)20(25)26/h2-10H,1H3,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 373.32 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 2885080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).