[4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid

C7H11N3O4 — CID 91373270

IUPAC[4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid
SMILESN#CCNC(=O)CC(O)CNC(=O)O
InChIInChI=1S/C7H11N3O4/c8-1-2-9-6(12)3-5(11)4-10-7(13)14/h5,10-11H,2-4H2,(H,9,12)(H,13,14)
InChIKeyKPQLFCTZUQKRAE-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.36
Rot. Bonds5

About [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid

[4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid (PubChem CID 91373270) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Name[4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid
PubChem CID91373270
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name[4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid
SMILESN#CCNC(=O)CC(O)CNC(=O)O
InChIInChI=1S/C7H11N3O4/c8-1-2-9-6(12)3-5(11)4-10-7(13)14/h5,10-11H,2-4H2,(H,9,12)(H,13,14)
InChIKeyKPQLFCTZUQKRAE-UHFFFAOYSA-N
XLogP-1.36
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid?
The IUPAC name of [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid (CID 91373270) is [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid.
What is the SMILES notation for [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid?
The canonical SMILES for [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid is N#CCNC(=O)CC(O)CNC(=O)O.
What is the InChIKey of [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid?
The InChIKey is KPQLFCTZUQKRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c8-1-2-9-6(12)3-5(11)4-10-7(13)14/h5,10-11H,2-4H2,(H,9,12)(H,13,14).
What are the key properties of [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid?
[4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid has a molecular weight of 201.18 g/mol, XLogP of -1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid is sourced from PubChem (CID 91373270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).