2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid

C15H19N3O4 — CID 108846286

IUPAC2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\NCc1ccco1)C(=O)O
InChIInChI=1S/C15H19N3O4/c1-10(2)6-13(15(20)21)18-14(19)11(7-16)8-17-9-12-4-3-5-22-12/h3-5,8,10,13,17H,6,9H2,1-2H3,(H,18,19)(H,20,21)/b11-8-
InChIKeyQYHBRCPICLNZGZ-FLIBITNWSA-N
MW305.33 g/mol
LogP1.39
Rot. Bonds8

About 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid

2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846286) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846286
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\NCc1ccco1)C(=O)O
InChIInChI=1S/C15H19N3O4/c1-10(2)6-13(15(20)21)18-14(19)11(7-16)8-17-9-12-4-3-5-22-12/h3-5,8,10,13,17H,6,9H2,1-2H3,(H,18,19)(H,20,21)/b11-8-
InChIKeyQYHBRCPICLNZGZ-FLIBITNWSA-N
XLogP1.39
TPSA115.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-propan-2-ylprop-2-enamide
CID 108829588
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846493
2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846490
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(3-methylbutylamino)prop-2-enamide
CID 108863540
2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846170
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
2-[[(Z)-3-(2-chloroethylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846262
4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid
CID 108823262
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(furan-2-ylmethylamino)prop-2-enamide
CID 108847778
2-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846403

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846286) is 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)/C(C#N)=C\NCc1ccco1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is QYHBRCPICLNZGZ-FLIBITNWSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10(2)6-13(15(20)21)18-14(19)11(7-16)8-17-9-12-4-3-5-22-12/h3-5,8,10,13,17H,6,9H2,1-2H3,(H,18,19)(H,20,21)/b11-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).