5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate

C9H18N2O4S — CID 59730687

IUPAC5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate
SMILESNCCCCCOC(=O)COCC(=O)NS
InChIInChI=1S/C9H18N2O4S/c10-4-2-1-3-5-15-9(13)7-14-6-8(12)11-16/h16H,1-7,10H2,(H,11,12)
InChIKeyZBEQVDIFGCVBAL-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.36
Rot. Bonds9

About 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate

5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate (PubChem CID 59730687) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate.

Molecular Properties

Compound Name5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate
PubChem CID59730687
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate
SMILESNCCCCCOC(=O)COCC(=O)NS
InChIInChI=1S/C9H18N2O4S/c10-4-2-1-3-5-15-9(13)7-14-6-8(12)11-16/h16H,1-7,10H2,(H,11,12)
InChIKeyZBEQVDIFGCVBAL-UHFFFAOYSA-N
XLogP-0.36
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
ethane;ethyl 2-(13-aminotridecoxy)acetate
CID 144962312
2-decoxy-N-sulfanylacetamide
CID 150404301
heptyl 2-(2-aminoethoxy)acetate
CID 79463419
bis(6-aminohexyl) carbonate
CID 87932900
6-aminohexyl butanoate
CID 15683407
5-aminopentyl 2-cyclohexyloxyacetate
CID 158302508
tetradecyl 2-[2-(hydroxymethoxy)-2-oxoethoxy]acetate
CID 163950026
9-aminononyl carbamate
CID 87884060
6-aminohexyl carbonate
CID 59921398
bis(3-aminopropyl) hexadecanedioate
CID 100956713

Frequently Asked Questions

What is the IUPAC name of 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate?
The IUPAC name of 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate (CID 59730687) is 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate.
What is the SMILES notation for 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate?
The canonical SMILES for 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate is NCCCCCOC(=O)COCC(=O)NS.
What is the InChIKey of 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate?
The InChIKey is ZBEQVDIFGCVBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c10-4-2-1-3-5-15-9(13)7-14-6-8(12)11-16/h16H,1-7,10H2,(H,11,12).
What are the key properties of 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate?
5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate has a molecular weight of 250.32 g/mol, XLogP of -0.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentyl 2-[2-oxo-2-(sulfanylamino)ethoxy]acetate is sourced from PubChem (CID 59730687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).