2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

C13H21N3O3 — CID 108834370

IUPAC2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C
InChIInChI=1S/C13H21N3O3/c1-5-9(4)16-12(17)10(6-14)7-15-11(8(2)3)13(18)19/h7-9,11,15H,5H2,1-4H3,(H,16,17)(H,18,19)/b10-7-
InChIKeyWGVGITFGEWBGAJ-YFHOEESVSA-N
MW267.33 g/mol
LogP1.01
Rot. Bonds7

About 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108834370) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
PubChem CID108834370
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C
InChIInChI=1S/C13H21N3O3/c1-5-9(4)16-12(17)10(6-14)7-15-11(8(2)3)13(18)19/h7-9,11,15H,5H2,1-4H3,(H,16,17)(H,18,19)/b10-7-
InChIKeyWGVGITFGEWBGAJ-YFHOEESVSA-N
XLogP1.01
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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'}

Analyze 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108837714
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108834366
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
CID 108834447
2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108860727
2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108831032
2-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108856299
3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108834291
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108828433

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108834370) is 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is CCC(C)NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The InChIKey is WGVGITFGEWBGAJ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-9(4)16-12(17)10(6-14)7-15-11(8(2)3)13(18)19/h7-9,11,15H,5H2,1-4H3,(H,16,17)(H,18,19)/b10-7-.
What are the key properties of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108834370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).