4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid

C15H16BrN3O3 — CID 108846121

IUPAC4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCc1ccc(Br)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H16BrN3O3/c16-13-5-3-11(4-6-13)9-18-10-12(8-17)15(22)19-7-1-2-14(20)21/h3-6,10,18H,1-2,7,9H2,(H,19,22)(H,20,21)/b12-10-
InChIKeyMQYJNPKRRPRMKN-BENRWUELSA-N
MW366.22 g/mol
LogP1.93
Rot. Bonds8

About 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid

4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid (PubChem CID 108846121) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
PubChem CID108846121
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCc1ccc(Br)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H16BrN3O3/c16-13-5-3-11(4-6-13)9-18-10-12(8-17)15(22)19-7-1-2-14(20)21/h3-6,10,18H,1-2,7,9H2,(H,19,22)(H,20,21)/b12-10-
InChIKeyMQYJNPKRRPRMKN-BENRWUELSA-N
XLogP1.93
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.93
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

4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931
(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854690
3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817672
4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
CID 108845918
6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845370
(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840581
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836864
6-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845371
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845840
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid (CID 108846121) is 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid is N#C/C(=C/NCc1ccc(Br)cc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid?
The InChIKey is MQYJNPKRRPRMKN-BENRWUELSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c16-13-5-3-11(4-6-13)9-18-10-12(8-17)15(22)19-7-1-2-14(20)21/h3-6,10,18H,1-2,7,9H2,(H,19,22)(H,20,21)/b12-10-.
What are the key properties of 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid?
4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid has a molecular weight of 366.22 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108846121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).