ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate

C19H24N2O5 — CID 15126529

IUPACethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate
SMILESC=CCC(CC=C)(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C19H24N2O5/c1-4-12-19(13-5-2,21(24)25)18(23)20-16(17(22)26-6-3)14-15-10-8-7-9-11-15/h4-5,7-11,16H,1-2,6,12-14H2,3H3,(H,20,23)/t16-/m0/s1
InChIKeyZRESSUIHDAOQKZ-INIZCTEOSA-N
MW360.41 g/mol
LogP2.44
Rot. Bonds11

About ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate

ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate (PubChem CID 15126529) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate
PubChem CID15126529
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nameethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate
SMILESC=CCC(CC=C)(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C19H24N2O5/c1-4-12-19(13-5-2,21(24)25)18(23)20-16(17(22)26-6-3)14-15-10-8-7-9-11-15/h4-5,7-11,16H,1-2,6,12-14H2,3H3,(H,20,23)/t16-/m0/s1
InChIKeyZRESSUIHDAOQKZ-INIZCTEOSA-N
XLogP2.44
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate
CID 15126521
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
CID 135018453
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate (CID 15126529) is ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate is C=CCC(CC=C)(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate?
The InChIKey is ZRESSUIHDAOQKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-4-12-19(13-5-2,21(24)25)18(23)20-16(17(22)26-6-3)14-15-10-8-7-9-11-15/h4-5,7-11,16H,1-2,6,12-14H2,3H3,(H,20,23)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate?
ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate has a molecular weight of 360.41 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 15126529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).