2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid

C15H16BrN3O3 — CID 108845007

IUPAC2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\NCCc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H16BrN3O3/c1-10(15(21)22)19-14(20)12(8-17)9-18-7-6-11-4-2-3-5-13(11)16/h2-5,9-10,18H,6-7H2,1H3,(H,19,20)(H,21,22)/b12-9-
InChIKeyGRBXERSDHFUICT-XFXZXTDPSA-N
MW366.22 g/mol
LogP1.58
Rot. Bonds7

About 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid

2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108845007) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108845007
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\NCCc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H16BrN3O3/c1-10(15(21)22)19-14(20)12(8-17)9-18-7-6-11-4-2-3-5-13(11)16/h2-5,9-10,18H,6-7H2,1H3,(H,19,20)(H,21,22)/b12-9-
InChIKeyGRBXERSDHFUICT-XFXZXTDPSA-N
XLogP1.58
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]propanoic acid
CID 108844941
(Z)-N-[1-(1-adamantyl)ethyl]-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108842773
2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108845013
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824592
(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 108834620
2-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844671
(Z)-N-benzhydryl-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108840582
(Z)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844714
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373
2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108844772
2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid
CID 108844891

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108845007) is 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(C#N)=C\NCCc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is GRBXERSDHFUICT-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-10(15(21)22)19-14(20)12(8-17)9-18-7-6-11-4-2-3-5-13(11)16/h2-5,9-10,18H,6-7H2,1H3,(H,19,20)(H,21,22)/b12-9-.
What are the key properties of 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid?
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 366.22 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108845007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).