2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid

C18H23N3O4 — CID 108846490

IUPAC2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(CN/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C18H23N3O4/c1-12(2)7-16(18(23)24)21-17(22)14(9-19)11-20-10-13-5-4-6-15(8-13)25-3/h4-6,8,11-12,16,20H,7,10H2,1-3H3,(H,21,22)(H,23,24)/b14-11-
InChIKeyKWYVIAPAHSAHPS-KAMYIIQDSA-N
MW345.40 g/mol
LogP1.81
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid

2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846490) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846490
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(CN/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C18H23N3O4/c1-12(2)7-16(18(23)24)21-17(22)14(9-19)11-20-10-13-5-4-6-15(8-13)25-3/h4-6,8,11-12,16,20H,7,10H2,1-3H3,(H,21,22)(H,23,24)/b14-11-
InChIKeyKWYVIAPAHSAHPS-KAMYIIQDSA-N
XLogP1.81
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846493
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833136
2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846251
2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846286
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824956
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(4-methylphenyl)prop-2-enamide
CID 108817499
(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108833876
(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108818245
6-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845371
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846156
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846490) is 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid is COc1cccc(CN/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is KWYVIAPAHSAHPS-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)7-16(18(23)24)21-17(22)14(9-19)11-20-10-13-5-4-6-15(8-13)25-3/h4-6,8,11-12,16,20H,7,10H2,1-3H3,(H,21,22)(H,23,24)/b14-11-.
What are the key properties of 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 345.40 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).