2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid

C13H21N3O3 — CID 108820232

IUPAC2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
SMILESCCCNC(=O)/C(C#N)=C\NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-5-15-12(17)10(7-14)8-16-11(13(18)19)6-9(2)3/h8-9,11,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)/b10-8-
InChIKeyGEIOPZIUTIQOGO-NTMALXAHSA-N
MW267.33 g/mol
LogP1.01
Rot. Bonds8

About 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid

2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid (PubChem CID 108820232) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
PubChem CID108820232
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
SMILESCCCNC(=O)/C(C#N)=C\NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-5-15-12(17)10(7-14)8-16-11(13(18)19)6-9(2)3/h8-9,11,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)/b10-8-
InChIKeyGEIOPZIUTIQOGO-NTMALXAHSA-N
XLogP1.01
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.01
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-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108820233
2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846170
2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 108818453
2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108839954
4-[[(Z)-3-[(1-carboxy-3-methylbutyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823216
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 108816877
2-[[(Z)-3-(2-chloroethylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846262
methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate
CID 108820474
2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108836971
(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108833615
2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846237
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide
CID 108854553

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid (CID 108820232) is 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid is CCCNC(=O)/C(C#N)=C\NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid?
The InChIKey is GEIOPZIUTIQOGO-NTMALXAHSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-5-15-12(17)10(7-14)8-16-11(13(18)19)6-9(2)3/h8-9,11,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)/b10-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108820232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).