2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

C13H21N3O3 — CID 108837714

IUPAC2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(N/C=C(/C#N)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-8(2)10(12(18)19)15-7-9(6-14)11(17)16-13(3,4)5/h7-8,10,15H,1-5H3,(H,16,17)(H,18,19)/b9-7-
InChIKeyOUOOUVDBOXVCTI-CLFYSBASSA-N
MW267.33 g/mol
LogP1.01
Rot. Bonds5

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

2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108837714) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
PubChem CID108837714
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(N/C=C(/C#N)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-8(2)10(12(18)19)15-7-9(6-14)11(17)16-13(3,4)5/h7-8,10,15H,1-5H3,(H,16,17)(H,18,19)/b9-7-
InChIKeyOUOOUVDBOXVCTI-CLFYSBASSA-N
XLogP1.01
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834370
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108860727
2-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108856299
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108837710
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108828433
(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837706
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108816875
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837886
2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108826941
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834743

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108837714) is 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is CC(C)C(N/C=C(/C#N)C(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The InChIKey is OUOOUVDBOXVCTI-CLFYSBASSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(2)10(12(18)19)15-7-9(6-14)11(17)16-13(3,4)5/h7-8,10,15H,1-5H3,(H,16,17)(H,18,19)/b9-7-.
What are the key properties of 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108837714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).