2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid

C18H23N3O5 — CID 108846156

IUPAC2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C18H23N3O5/c1-11(2)7-14(18(23)24)21-17(22)12(9-19)10-20-13-5-6-15(25-3)16(8-13)26-4/h5-6,8,10-11,14,20H,7H2,1-4H3,(H,21,22)(H,23,24)/b12-10-
InChIKeyCSLIPXBKUISMBW-BENRWUELSA-N
MW361.40 g/mol
LogP2.14
Rot. Bonds9

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

2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846156) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846156
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C18H23N3O5/c1-11(2)7-14(18(23)24)21-17(22)12(9-19)10-20-13-5-6-15(25-3)16(8-13)26-4/h5-6,8,10-11,14,20H,7H2,1-4H3,(H,21,22)(H,23,24)/b12-10-
InChIKeyCSLIPXBKUISMBW-BENRWUELSA-N
XLogP2.14
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.14
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

2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846251
2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846257
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
CID 108843918
2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844693
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846490
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
CID 108814989
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846277
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
CID 108847001
2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846336

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846156) is 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid is COc1ccc(N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O)cc1OC.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is CSLIPXBKUISMBW-BENRWUELSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11(2)7-14(18(23)24)21-17(22)12(9-19)10-20-13-5-6-15(25-3)16(8-13)26-4/h5-6,8,10-11,14,20H,7H2,1-4H3,(H,21,22)(H,23,24)/b12-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 361.40 g/mol, XLogP of 2.14, 9 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-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).