ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate

C18H26N2O4 — CID 10640464

IUPACethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate
SMILESCCOC(=O)/C(=C(/C)N[C@H](C)c1ccccc1)[C@H](CC)C[N+](=O)[O-]
InChIInChI=1S/C18H26N2O4/c1-5-15(12-20(22)23)17(18(21)24-6-2)14(4)19-13(3)16-10-8-7-9-11-16/h7-11,13,15,19H,5-6,12H2,1-4H3/b17-14-/t13-,15-/m1/s1
InChIKeyIHRAISNGYFGZQR-ZYZVUEHKSA-N
MW334.42 g/mol
LogP3.48
Rot. Bonds9

About ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate

ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate (PubChem CID 10640464) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate.

Molecular Properties

Compound Nameethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate
PubChem CID10640464
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate
SMILESCCOC(=O)/C(=C(/C)N[C@H](C)c1ccccc1)[C@H](CC)C[N+](=O)[O-]
InChIInChI=1S/C18H26N2O4/c1-5-15(12-20(22)23)17(18(21)24-6-2)14(4)19-13(3)16-10-8-7-9-11-16/h7-11,13,15,19H,5-6,12H2,1-4H3/b17-14-/t13-,15-/m1/s1
InChIKeyIHRAISNGYFGZQR-ZYZVUEHKSA-N
XLogP3.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate?
The IUPAC name of ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate (CID 10640464) is ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate.
What is the SMILES notation for ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate?
The canonical SMILES for ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate is CCOC(=O)/C(=C(/C)N[C@H](C)c1ccccc1)[C@H](CC)C[N+](=O)[O-].
What is the InChIKey of ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate?
The InChIKey is IHRAISNGYFGZQR-ZYZVUEHKSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-5-15(12-20(22)23)17(18(21)24-6-2)14(4)19-13(3)16-10-8-7-9-11-16/h7-11,13,15,19H,5-6,12H2,1-4H3/b17-14-/t13-,15-/m1/s1.
What are the key properties of ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate?
ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate has a molecular weight of 334.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3S)-3-(nitromethyl)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]pentanoate is sourced from PubChem (CID 10640464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).