4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H25NO3 — CID 76991347

IUPAC4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)7-15(8-10(3)4)13(16)11(5)12(6)14(17)18/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKeyIEPGVAJPMYNPAV-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.55
Rot. Bonds6

About 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991347) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991347
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)7-15(8-10(3)4)13(16)11(5)12(6)14(17)18/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKeyIEPGVAJPMYNPAV-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.55
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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Related Compounds

4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993174
4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992782
N,N,N',N'-tetrakis(2-methylpropyl)oxamide
CID 4523531
N,N-bis(2-methylpropyl)-2-oxopropanamide
CID 10910517
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991390
4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993180
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273
4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992252
4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82965179
N,N-dibenzyl-N',N'-bis(2-methylpropyl)oxamide
CID 108523671

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991347) is 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is IEPGVAJPMYNPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(2)7-15(8-10(3)4)13(16)11(5)12(6)14(17)18/h9-10H,7-8H2,1-6H3,(H,17,18).
What are the key properties of 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).