2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C18H16N2O5 — CID 102534941

IUPAC2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H16N2O5/c21-17(11-8-13-6-9-15(10-7-13)20(24)25)19-16(18(22)23)12-14-4-2-1-3-5-14/h1-11,16H,12H2,(H,19,21)(H,22,23)/b11-8+
InChIKeyCLNQDSRAJOCNHJ-DHZHZOJOSA-N
MW340.34 g/mol
LogP2.42
Rot. Bonds7

About 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 102534941) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID102534941
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H16N2O5/c21-17(11-8-13-6-9-15(10-7-13)20(24)25)19-16(18(22)23)12-14-4-2-1-3-5-14/h1-11,16H,12H2,(H,19,21)(H,22,23)/b11-8+
InChIKeyCLNQDSRAJOCNHJ-DHZHZOJOSA-N
XLogP2.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.42
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

(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 90534392
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide
CID 173299996
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 102534941) is 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CLNQDSRAJOCNHJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-17(11-8-13-6-9-15(10-7-13)20(24)25)19-16(18(22)23)12-14-4-2-1-3-5-14/h1-11,16H,12H2,(H,19,21)(H,22,23)/b11-8+.
What are the key properties of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102534941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).