4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H21NO3 — CID 104827527

IUPAC4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-7(8(2)11(15)16)10(14)13-9(3)12(4,5)6/h9H,1-6H3,(H,13,14)(H,15,16)
InChIKeyUZKRDNFBJRTXKI-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds3

About 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 104827527) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID104827527
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-7(8(2)11(15)16)10(14)13-9(3)12(4,5)6/h9H,1-6H3,(H,13,14)(H,15,16)
InChIKeyUZKRDNFBJRTXKI-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 76993196
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 78928382
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104873644
N-[(2R)-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 15742934
2,3-dimethyl-4-(3-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76991941
2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetic acid
CID 122513396
N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpropanamide
CID 153456545
2,3-dimethyl-4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
CID 77014818
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
2-(azetidin-3-ylidene)-N-(3,3-dimethylbutan-2-yl)propanamide
CID 116678966
(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 14182762
CID 159556955
CID 159556955

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 104827527) is 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(C)C(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is UZKRDNFBJRTXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7(8(2)11(15)16)10(14)13-9(3)12(4,5)6/h9H,1-6H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 104827527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).