2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid

C15H26N2O4 — CID 106019806

IUPAC2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCCCCC(CCC)NC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-5-7-9-12(8-6-2)16-15(21)17-13(18)10(3)11(4)14(19)20/h12H,5-9H2,1-4H3,(H,19,20)(H2,16,17,18,21)
InChIKeyRXLVKOQLORXVOQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.59
Rot. Bonds8

About 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 106019806) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID106019806
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCCCCC(CCC)NC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-5-7-9-12(8-6-2)16-15(21)17-13(18)10(3)11(4)14(19)20/h12H,5-9H2,1-4H3,(H,19,20)(H2,16,17,18,21)
InChIKeyRXLVKOQLORXVOQ-UHFFFAOYSA-N
XLogP2.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77014861
2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 106019803
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
2-methyl-N-[9-(2-methylprop-2-enoylamino)dodecan-4-yl]prop-2-enamide
CID 175297760
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991
2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid
CID 106020545
N-octan-4-ylpentanamide
CID 91803774
N-pentadecan-4-ylacetamide
CID 87419548
(2S)-2-amino-N-octan-4-ylpropanamide;hydrochloride
CID 119342416

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid (CID 106019806) is 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid is CCCCC(CCC)NC(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is RXLVKOQLORXVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-7-9-12(8-6-2)16-15(21)17-13(18)10(3)11(4)14(19)20/h12H,5-9H2,1-4H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 298.38 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 106019806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).