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

C13H21N3O3 — CID 108846170

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

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

2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846170) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846170
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCCCN/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-5-15-8-10(7-14)12(17)16-11(13(18)19)6-9(2)3/h8-9,11,15H,4-6H2,1-3H3,(H,16,17)(H,18,19)/b10-8-
InChIKeyKCNXTSXYGQIXTE-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': '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-chloroethylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846262
2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846237
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108820232
2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846465
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846286
2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844714
2-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846403
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846493
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
2-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846490

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846170) is 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid is CCCN/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is KCNXTSXYGQIXTE-NTMALXAHSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-5-15-8-10(7-14)12(17)16-11(13(18)19)6-9(2)3/h8-9,11,15H,4-6H2,1-3H3,(H,16,17)(H,18,19)/b10-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]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-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).