[2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate

C13H21NO4S — CID 23301447

IUPAC[2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate
SMILESCC(=O)CC(N)SCC1C(=O)CCC1COC(C)=O
InChIInChI=1S/C13H21NO4S/c1-8(15)5-13(14)19-7-11-10(3-4-12(11)17)6-18-9(2)16/h10-11,13H,3-7,14H2,1-2H3
InChIKeyPJFZLULNPPFMMN-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.14
Rot. Bonds7

About [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate

[2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate (PubChem CID 23301447) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate.

Molecular Properties

Compound Name[2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate
PubChem CID23301447
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name[2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate
SMILESCC(=O)CC(N)SCC1C(=O)CCC1COC(C)=O
InChIInChI=1S/C13H21NO4S/c1-8(15)5-13(14)19-7-11-10(3-4-12(11)17)6-18-9(2)16/h10-11,13H,3-7,14H2,1-2H3
InChIKeyPJFZLULNPPFMMN-UHFFFAOYSA-N
XLogP1.14
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate?
The IUPAC name of [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate (CID 23301447) is [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate.
What is the SMILES notation for [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate?
The canonical SMILES for [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate is CC(=O)CC(N)SCC1C(=O)CCC1COC(C)=O.
What is the InChIKey of [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate?
The InChIKey is PJFZLULNPPFMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-8(15)5-13(14)19-7-11-10(3-4-12(11)17)6-18-9(2)16/h10-11,13H,3-7,14H2,1-2H3.
What are the key properties of [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate?
[2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate has a molecular weight of 287.38 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-amino-3-oxobutyl)sulfanylmethyl]-3-oxocyclopentyl]methyl acetate is sourced from PubChem (CID 23301447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).