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

C14H16N2O5 — CID 43630377

IUPAC2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H16N2O5/c1-2-5-11(14(18)19)15-13(17)9-8-10-6-3-4-7-12(10)16(20)21/h3-4,6-9,11H,2,5H2,1H3,(H,15,17)(H,18,19)/b9-8+
InChIKeyBFHOZXGUTHUOHP-CMDGGOBGSA-N
MW292.29 g/mol
LogP1.98
Rot. Bonds7

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

2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43630377) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43630377
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H16N2O5/c1-2-5-11(14(18)19)15-13(17)9-8-10-6-3-4-7-12(10)16(20)21/h3-4,6-9,11H,2,5H2,1H3,(H,15,17)(H,18,19)/b9-8+
InChIKeyBFHOZXGUTHUOHP-CMDGGOBGSA-N
XLogP1.98
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.98
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

(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
CID 77020458
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
(E)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 889264
(Z)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 2186661
2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid
CID 122039439
(E)-N-[1-(4-ethylphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17327125
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid (CID 43630377) is 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid is CCCC(NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is BFHOZXGUTHUOHP-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-5-11(14(18)19)15-13(17)9-8-10-6-3-4-7-12(10)16(20)21/h3-4,6-9,11H,2,5H2,1H3,(H,15,17)(H,18,19)/b9-8+.
What are the key properties of 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid?
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43630377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).