2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid

C17H19N3O5 — CID 108845629

IUPAC2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H19N3O5/c1-10(2)14(16(22)23)20-15(21)12(8-18)9-19-13-6-4-11(5-7-13)17(24)25-3/h4-7,9-10,14,19H,1-3H3,(H,20,21)(H,22,23)/b12-9-
InChIKeyMLWRRBMDXRVXRV-XFXZXTDPSA-N
MW345.36 g/mol
LogP1.52
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845629) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845629
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H19N3O5/c1-10(2)14(16(22)23)20-15(21)12(8-18)9-19-13-6-4-11(5-7-13)17(24)25-3/h4-7,9-10,14,19H,1-3H3,(H,20,21)(H,22,23)/b12-9-
InChIKeyMLWRRBMDXRVXRV-XFXZXTDPSA-N
XLogP1.52
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847867
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728
methyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]benzoate
CID 108848986
2-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845574
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845687
2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845440
2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845641
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845714
2-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108856299
2-[[(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845559
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845430

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845629) is 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid is COC(=O)c1ccc(N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is MLWRRBMDXRVXRV-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10(2)14(16(22)23)20-15(21)12(8-18)9-19-13-6-4-11(5-7-13)17(24)25-3/h4-7,9-10,14,19H,1-3H3,(H,20,21)(H,22,23)/b12-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 345.36 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).