4-[formyl(methoxycarbonyl)amino]butanoic acid

C7H11NO5 — CID 101093754

IUPAC4-[formyl(methoxycarbonyl)amino]butanoic acid
SMILESCOC(=O)N(C=O)CCCC(=O)O
InChIInChI=1S/C7H11NO5/c1-13-7(12)8(5-9)4-2-3-6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyMCRYQLKDTAKWKW-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.08
Rot. Bonds5

About 4-[formyl(methoxycarbonyl)amino]butanoic acid

4-[formyl(methoxycarbonyl)amino]butanoic acid (PubChem CID 101093754) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-[formyl(methoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[formyl(methoxycarbonyl)amino]butanoic acid
PubChem CID101093754
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name4-[formyl(methoxycarbonyl)amino]butanoic acid
SMILESCOC(=O)N(C=O)CCCC(=O)O
InChIInChI=1S/C7H11NO5/c1-13-7(12)8(5-9)4-2-3-6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyMCRYQLKDTAKWKW-UHFFFAOYSA-N
XLogP0.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[formyl(methoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-[formyl(methoxycarbonyl)amino]butanoic acid (CID 101093754) is 4-[formyl(methoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[formyl(methoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[formyl(methoxycarbonyl)amino]butanoic acid is COC(=O)N(C=O)CCCC(=O)O.
What is the InChIKey of 4-[formyl(methoxycarbonyl)amino]butanoic acid?
The InChIKey is MCRYQLKDTAKWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-13-7(12)8(5-9)4-2-3-6(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-[formyl(methoxycarbonyl)amino]butanoic acid?
4-[formyl(methoxycarbonyl)amino]butanoic acid has a molecular weight of 189.17 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(methoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 101093754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).