(Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid

C12H21NO3 — CID 5356377

IUPAC(Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)CN(CC(C)C)C(=O)/C=C\C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(2)7-13(8-10(3)4)11(14)5-6-12(15)16/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)/b6-5-
InChIKeyGUFCEUNDGJTVJN-WAYWQWQTSA-N
MW227.30 g/mol
LogP1.77
Rot. Bonds6

About (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid

(Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 5356377) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid
PubChem CID5356377
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)CN(CC(C)C)C(=O)/C=C\C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(2)7-13(8-10(3)4)11(14)5-6-12(15)16/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)/b6-5-
InChIKeyGUFCEUNDGJTVJN-WAYWQWQTSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid (CID 5356377) is (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid is CC(C)CN(CC(C)C)C(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is GUFCEUNDGJTVJN-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)7-13(8-10(3)4)11(14)5-6-12(15)16/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)/b6-5-.
What are the key properties of (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5356377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).