3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid

C13H14N2O5 — CID 43092456

IUPAC3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-9(7-13(17)18)14-12(16)6-5-10-3-2-4-11(8-10)15(19)20/h2-6,8-9H,7H2,1H3,(H,14,16)(H,17,18)/b6-5+
InChIKeyIDNGSHDVNSGDBW-AATRIKPKSA-N
MW278.26 g/mol
LogP1.59
Rot. Bonds6

About 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid

3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43092456) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43092456
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-9(7-13(17)18)14-12(16)6-5-10-3-2-4-11(8-10)15(19)20/h2-6,8-9H,7H2,1H3,(H,14,16)(H,17,18)/b6-5+
InChIKeyIDNGSHDVNSGDBW-AATRIKPKSA-N
XLogP1.59
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 107821598
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 51187785
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 77058210
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid (CID 43092456) is 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is IDNGSHDVNSGDBW-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-9(7-13(17)18)14-12(16)6-5-10-3-2-4-11(8-10)15(19)20/h2-6,8-9H,7H2,1H3,(H,14,16)(H,17,18)/b6-5+.
What are the key properties of 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43092456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).