3-[di(propan-2-yl)carbamoyl]but-3-enoic acid

C11H19NO3 — CID 139663081

IUPAC3-[di(propan-2-yl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C11H19NO3/c1-7(2)12(8(3)4)11(15)9(5)6-10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyQOAWVERNFOMEOK-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.66
Rot. Bonds5

About 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid

3-[di(propan-2-yl)carbamoyl]but-3-enoic acid (PubChem CID 139663081) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[di(propan-2-yl)carbamoyl]but-3-enoic acid
PubChem CID139663081
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-[di(propan-2-yl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C11H19NO3/c1-7(2)12(8(3)4)11(15)9(5)6-10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyQOAWVERNFOMEOK-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.66
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-[di(propan-2-yl)carbamoyl]but-3-enoic acid?
The IUPAC name of 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid (CID 139663081) is 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid.
What is the SMILES notation for 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid?
The canonical SMILES for 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid?
The InChIKey is QOAWVERNFOMEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(2)12(8(3)4)11(15)9(5)6-10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid?
3-[di(propan-2-yl)carbamoyl]but-3-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)carbamoyl]but-3-enoic acid is sourced from PubChem (CID 139663081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).