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

C17H21N3O3 — CID 108846173

IUPAC2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCc1ccccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-11(2)8-15(17(22)23)20-16(21)13(9-18)10-19-14-7-5-4-6-12(14)3/h4-7,10-11,15,19H,8H2,1-3H3,(H,20,21)(H,22,23)/b13-10-
InChIKeyUWXSDYVBTYNPNK-RAXLEYEMSA-N
MW315.37 g/mol
LogP2.43
Rot. Bonds7

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

2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846173) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846173
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCc1ccccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-11(2)8-15(17(22)23)20-16(21)13(9-18)10-19-14-7-5-4-6-12(14)3/h4-7,10-11,15,19H,8H2,1-3H3,(H,20,21)(H,22,23)/b13-10-
InChIKeyUWXSDYVBTYNPNK-RAXLEYEMSA-N
XLogP2.43
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.43
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-(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
2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846336
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160
2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108839954
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
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846493
2-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846403
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846156
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846173) is 2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid is Cc1ccccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is UWXSDYVBTYNPNK-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)8-15(17(22)23)20-16(21)13(9-18)10-19-14-7-5-4-6-12(14)3/h4-7,10-11,15,19H,8H2,1-3H3,(H,20,21)(H,22,23)/b13-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.43, 7 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-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).