ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate

C16H20N2O5 — CID 15126521

IUPACethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate
SMILESC=CCC(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-3-8-14(18(21)22)15(19)17-13(16(20)23-4-2)11-12-9-6-5-7-10-12/h3,5-7,9-10,13-14H,1,4,8,11H2,2H3,(H,17,19)/t13-,14?/m0/s1
InChIKeyQPVDGJWOMKCEIO-LSLKUGRBSA-N
MW320.35 g/mol
LogP1.50
Rot. Bonds9

About ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate

ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate (PubChem CID 15126521) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate
PubChem CID15126521
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate
SMILESC=CCC(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-3-8-14(18(21)22)15(19)17-13(16(20)23-4-2)11-12-9-6-5-7-10-12/h3,5-7,9-10,13-14H,1,4,8,11H2,2H3,(H,17,19)/t13-,14?/m0/s1
InChIKeyQPVDGJWOMKCEIO-LSLKUGRBSA-N
XLogP1.50
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.50
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'}

Analyze ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(2-nitro-2-prop-2-enylpent-4-enoyl)amino]-3-phenylpropanoate
CID 15126529
ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
CID 135018453
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
CID 90665321
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate (CID 15126521) is ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate is C=CCC(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate?
The InChIKey is QPVDGJWOMKCEIO-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-8-14(18(21)22)15(19)17-13(16(20)23-4-2)11-12-9-6-5-7-10-12/h3,5-7,9-10,13-14H,1,4,8,11H2,2H3,(H,17,19)/t13-,14?/m0/s1.
What are the key properties of ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate?
ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate has a molecular weight of 320.35 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate is sourced from PubChem (CID 15126521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).