2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

C16H18BrN3O3 — CID 108845747

IUPAC2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H18BrN3O3/c1-10(2)14(16(22)23)20-15(21)12(7-18)9-19-8-11-4-3-5-13(17)6-11/h3-6,9-10,14,19H,8H2,1-2H3,(H,20,21)(H,22,23)/b12-9-
InChIKeyUTBXDFHTEPHNJI-XFXZXTDPSA-N
MW380.24 g/mol
LogP2.17
Rot. Bonds7

About 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845747) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845747
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H18BrN3O3/c1-10(2)14(16(22)23)20-15(21)12(7-18)9-19-8-11-4-3-5-13(17)6-11/h3-6,9-10,14,19H,8H2,1-2H3,(H,20,21)(H,22,23)/b12-9-
InChIKeyUTBXDFHTEPHNJI-XFXZXTDPSA-N
XLogP2.17
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.17
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-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846493
2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844997
(Z)-N-(4-bromophenyl)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108816011
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845687
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
2-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845574
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845714
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849850
(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823842
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845760
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845747) is 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C(C#N)=C\NCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is UTBXDFHTEPHNJI-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-10(2)14(16(22)23)20-15(21)12(7-18)9-19-8-11-4-3-5-13(17)6-11/h3-6,9-10,14,19H,8H2,1-2H3,(H,20,21)(H,22,23)/b12-9-.
What are the key properties of 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 380.24 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).