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

C15H17N3O3 — CID 108844997

IUPAC2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
SMILESCc1cccc(CN/C=C(/C#N)C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H17N3O3/c1-10-4-3-5-12(6-10)8-17-9-13(7-16)14(19)18-11(2)15(20)21/h3-6,9,11,17H,8H2,1-2H3,(H,18,19)(H,20,21)/b13-9-
InChIKeyCRKCWLJDIJBUHC-LCYFTJDESA-N
MW287.32 g/mol
LogP1.08
Rot. Bonds6

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

2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid (PubChem CID 108844997) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
PubChem CID108844997
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
SMILESCc1cccc(CN/C=C(/C#N)C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H17N3O3/c1-10-4-3-5-12(6-10)8-17-9-13(7-16)14(19)18-11(2)15(20)21/h3-6,9,11,17H,8H2,1-2H3,(H,18,19)(H,20,21)/b13-9-
InChIKeyCRKCWLJDIJBUHC-LCYFTJDESA-N
XLogP1.08
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.08
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

2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
(Z)-N-tert-butyl-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837965
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108847235
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845747
2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108845013
6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845370
(Z)-N-(4-acetylphenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108856550
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846493
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846490
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid (CID 108844997) is 2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid is Cc1cccc(CN/C=C(/C#N)C(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid?
The InChIKey is CRKCWLJDIJBUHC-LCYFTJDESA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-4-3-5-12(6-10)8-17-9-13(7-16)14(19)18-11(2)15(20)21/h3-6,9,11,17H,8H2,1-2H3,(H,18,19)(H,20,21)/b13-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.08, 6 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-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).