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

C17H20BrN3O3 — CID 108846493

IUPAC2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C17H20BrN3O3/c1-11(2)6-15(17(23)24)21-16(22)13(8-19)10-20-9-12-4-3-5-14(18)7-12/h3-5,7,10-11,15,20H,6,9H2,1-2H3,(H,21,22)(H,23,24)/b13-10-
InChIKeyZSZNNADAJYRUTL-RAXLEYEMSA-N
MW394.27 g/mol
LogP2.56
Rot. Bonds8

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

2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846493) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846493
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C17H20BrN3O3/c1-11(2)6-15(17(23)24)21-16(22)13(8-19)10-20-9-12-4-3-5-14(18)7-12/h3-5,7,10-11,15,20H,6,9H2,1-2H3,(H,21,22)(H,23,24)/b13-10-
InChIKeyZSZNNADAJYRUTL-RAXLEYEMSA-N
XLogP2.56
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.56
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)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846490
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845747
2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846286
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
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)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846170
2-[[(Z)-3-(2-chloroethylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846262
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846277

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846493) is 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)CC(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]-4-methylpentanoic acid?
The InChIKey is ZSZNNADAJYRUTL-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-11(2)6-15(17(23)24)21-16(22)13(8-19)10-20-9-12-4-3-5-14(18)7-12/h3-5,7,10-11,15,20H,6,9H2,1-2H3,(H,21,22)(H,23,24)/b13-10-.
What are the key properties of 2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 394.27 g/mol, XLogP of 2.56, 8 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]-4-methylpentanoic acid is sourced from PubChem (CID 108846493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).