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

C18H23N3O3 — CID 108846487

IUPAC2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCc1ccccc1CN/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-12(2)8-16(18(23)24)21-17(22)15(9-19)11-20-10-14-7-5-4-6-13(14)3/h4-7,11-12,16,20H,8,10H2,1-3H3,(H,21,22)(H,23,24)/b15-11-
InChIKeySAGVILGFPYMHLT-PTNGSMBKSA-N
MW329.40 g/mol
LogP2.11
Rot. Bonds8

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

2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846487) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846487
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCc1ccccc1CN/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-12(2)8-16(18(23)24)21-17(22)15(9-19)11-20-10-14-7-5-4-6-13(14)3/h4-7,11-12,16,20H,8,10H2,1-3H3,(H,21,22)(H,23,24)/b15-11-
InChIKeySAGVILGFPYMHLT-PTNGSMBKSA-N
XLogP2.11
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829789
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833133
2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846286
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846493
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846490
2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846170
2-[[(Z)-3-(2-chloroethylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846262
2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846336
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846277
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846487) is 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid is Cc1ccccc1CN/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is SAGVILGFPYMHLT-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(2)8-16(18(23)24)21-17(22)15(9-19)11-20-10-14-7-5-4-6-13(14)3/h4-7,11-12,16,20H,8,10H2,1-3H3,(H,21,22)(H,23,24)/b15-11-.
What are the key properties of 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).