(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid

C7H11NO4 — CID 22850132

IUPAC(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid
SMILESCCCNC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-8-6(9)4-5(12-4)7(10)11/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
InChIKeyJTINIMRTBVCZNR-WHFBIAKZSA-N
MW173.17 g/mol
LogP-0.64
Rot. Bonds4

About (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid

(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid (PubChem CID 22850132) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid
PubChem CID22850132
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid
SMILESCCCNC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-8-6(9)4-5(12-4)7(10)11/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
InChIKeyJTINIMRTBVCZNR-WHFBIAKZSA-N
XLogP-0.64
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid (CID 22850132) is (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid is CCCNC(=O)[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid?
The InChIKey is JTINIMRTBVCZNR-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-3-8-6(9)4-5(12-4)7(10)11/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid?
(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 22850132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).