2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

C16H18BrN3O3 — CID 108845714

IUPAC2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)c(Br)c1
InChIInChI=1S/C16H18BrN3O3/c1-9(2)14(16(22)23)20-15(21)11(7-18)8-19-13-5-4-10(3)6-12(13)17/h4-6,8-9,14,19H,1-3H3,(H,20,21)(H,22,23)/b11-8-
InChIKeyVXILQGUIOJFXAR-FLIBITNWSA-N
MW380.24 g/mol
LogP2.80
Rot. Bonds6

About 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845714) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845714
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)c(Br)c1
InChIInChI=1S/C16H18BrN3O3/c1-9(2)14(16(22)23)20-15(21)11(7-18)8-19-13-5-4-10(3)6-12(13)17/h4-6,8-9,14,19H,1-3H3,(H,20,21)(H,22,23)/b11-8-
InChIKeyVXILQGUIOJFXAR-FLIBITNWSA-N
XLogP2.80
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.80
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)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845687
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846833
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
2-[[(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845559
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845747
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845498
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828647
2-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845574
(Z)-3-(2-bromo-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839801
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844941

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845714) is 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is Cc1ccc(N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)c(Br)c1.
What is the InChIKey of 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is VXILQGUIOJFXAR-FLIBITNWSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-9(2)14(16(22)23)20-15(21)11(7-18)8-19-13-5-4-10(3)6-12(13)17/h4-6,8-9,14,19H,1-3H3,(H,20,21)(H,22,23)/b11-8-.
What are the key properties of 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 380.24 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).