2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid

C12H21NO4S — CID 119242572

IUPAC2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCC1CCCCO1
InChIInChI=1S/C12H21NO4S/c14-11(13-6-8-18-9-12(15)16)5-4-10-3-1-2-7-17-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyLGBGXSOYSSYRPI-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.27
Rot. Bonds8

About 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242572) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242572
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCC1CCCCO1
InChIInChI=1S/C12H21NO4S/c14-11(13-6-8-18-9-12(15)16)5-4-10-3-1-2-7-17-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyLGBGXSOYSSYRPI-UHFFFAOYSA-N
XLogP1.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 63953918
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(oxolan-2-yl)propanamide
CID 103767595
2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242709
N-(3-aminopropyl)-3-(oxan-2-yl)propanamide
CID 63953300
N-(2-hydroxyethyl)-3-(oxolan-2-yl)propanamide
CID 43419593
N-(6-bromohexyl)-3-(oxan-2-yl)propanamide
CID 107847530
N-[2-(cycloheptylamino)ethyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 124572050
N-(5-chloropentyl)-3-(oxan-2-yl)propanamide
CID 107321014
N-(6-iodohexyl)-3-(oxan-2-yl)propanamide
CID 107848186
N-[2-(2-hydroxyethoxy)ethyl]-3-(oxan-2-yl)propanamide
CID 63953367
N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide
CID 63952946
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid (CID 119242572) is 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCC1CCCCO1.
What is the InChIKey of 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is LGBGXSOYSSYRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-11(13-6-8-18-9-12(15)16)5-4-10-3-1-2-7-17-10/h10H,1-9H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).