3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid

C13H23NO3 — CID 139662487

IUPAC3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)7-14(8-10(3)4)13(17)11(5)6-12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyCHGSWRLLKCQROD-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.16
Rot. Bonds7

About 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid

3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid (PubChem CID 139662487) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid
PubChem CID139662487
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)7-14(8-10(3)4)13(17)11(5)6-12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyCHGSWRLLKCQROD-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.16
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 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid?
The IUPAC name of 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid (CID 139662487) is 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid.
What is the SMILES notation for 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid?
The canonical SMILES for 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid?
The InChIKey is CHGSWRLLKCQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)7-14(8-10(3)4)13(17)11(5)6-12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid?
3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)carbamoyl]but-3-enoic acid is sourced from PubChem (CID 139662487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).