carboxy-(3-methyl-4-oxobutyl)carbamic acid

C7H11NO5 — CID 89350115

IUPACcarboxy-(3-methyl-4-oxobutyl)carbamic acid
SMILESCC(C=O)CCN(C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO5/c1-5(4-9)2-3-8(6(10)11)7(12)13/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKeyDHUYYCNGJRJQNN-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.87
Rot. Bonds4

About carboxy-(3-methyl-4-oxobutyl)carbamic acid

carboxy-(3-methyl-4-oxobutyl)carbamic acid (PubChem CID 89350115) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is carboxy-(3-methyl-4-oxobutyl)carbamic acid.

Molecular Properties

Compound Namecarboxy-(3-methyl-4-oxobutyl)carbamic acid
PubChem CID89350115
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Namecarboxy-(3-methyl-4-oxobutyl)carbamic acid
SMILESCC(C=O)CCN(C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO5/c1-5(4-9)2-3-8(6(10)11)7(12)13/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKeyDHUYYCNGJRJQNN-UHFFFAOYSA-N
XLogP0.87
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxy-(3-methyl-4-oxobutyl)carbamic acid?
The IUPAC name of carboxy-(3-methyl-4-oxobutyl)carbamic acid (CID 89350115) is carboxy-(3-methyl-4-oxobutyl)carbamic acid.
What is the SMILES notation for carboxy-(3-methyl-4-oxobutyl)carbamic acid?
The canonical SMILES for carboxy-(3-methyl-4-oxobutyl)carbamic acid is CC(C=O)CCN(C(=O)O)C(=O)O.
What is the InChIKey of carboxy-(3-methyl-4-oxobutyl)carbamic acid?
The InChIKey is DHUYYCNGJRJQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-5(4-9)2-3-8(6(10)11)7(12)13/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of carboxy-(3-methyl-4-oxobutyl)carbamic acid?
carboxy-(3-methyl-4-oxobutyl)carbamic acid has a molecular weight of 189.17 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(3-methyl-4-oxobutyl)carbamic acid is sourced from PubChem (CID 89350115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).