2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid

C15H17N3O3 — CID 108843944

IUPAC2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
SMILESCC(C)c1ccccc1N/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C15H17N3O3/c1-10(2)12-5-3-4-6-13(12)17-8-11(7-16)15(21)18-9-14(19)20/h3-6,8,10,17H,9H2,1-2H3,(H,18,21)(H,19,20)/b11-8-
InChIKeyJMMXSDSIIBZUBU-FLIBITNWSA-N
MW287.32 g/mol
LogP1.83
Rot. Bonds6

About 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid (PubChem CID 108843944) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
PubChem CID108843944
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
SMILESCC(C)c1ccccc1N/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C15H17N3O3/c1-10(2)12-5-3-4-6-13(12)17-8-11(7-16)15(21)18-9-14(19)20/h3-6,8,10,17H,9H2,1-2H3,(H,18,21)(H,19,20)/b11-8-
InChIKeyJMMXSDSIIBZUBU-FLIBITNWSA-N
XLogP1.83
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 ≤ 51.83
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)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108862908
2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid
CID 108843993
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108851777
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108815713
2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid
CID 108824784
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833483
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824885

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid (CID 108843944) is 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid is CC(C)c1ccccc1N/C=C(/C#N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid?
The InChIKey is JMMXSDSIIBZUBU-FLIBITNWSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(2)12-5-3-4-6-13(12)17-8-11(7-16)15(21)18-9-14(19)20/h3-6,8,10,17H,9H2,1-2H3,(H,18,21)(H,19,20)/b11-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 1.83, 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-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108843944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).