3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid

C9H17NO6S — CID 81076359

IUPAC3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
SMILESCOCC(NS(=O)(=O)CC1CCCO1)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-15-5-8(9(11)12)10-17(13,14)6-7-3-2-4-16-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeySAPSHDBEPDJKAD-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.82
Rot. Bonds7

About 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid

3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid (PubChem CID 81076359) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
PubChem CID81076359
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
SMILESCOCC(NS(=O)(=O)CC1CCCO1)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-15-5-8(9(11)12)10-17(13,14)6-7-3-2-4-16-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeySAPSHDBEPDJKAD-UHFFFAOYSA-N
XLogP-0.82
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 63246428
(2R)-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 78927442
2-(cyclopropylmethylsulfonylamino)-3-methoxypropanoic acid
CID 81078657
(2R)-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 79011082
3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid
CID 146127666
N-(3-oxobutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 64994230
(2R)-2-(oxolan-2-ylmethylsulfonylamino)-2-phenylacetic acid
CID 63247069
methyl 3-(oxolan-2-ylmethylsulfonylamino)propanoate
CID 62733314
methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate
CID 103493490
2-(oxolan-2-ylmethylsulfonylamino)acetic acid
CID 63246701
methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate
CID 115617300
2-amino-3-methoxy-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 81089453

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid (CID 81076359) is 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid is COCC(NS(=O)(=O)CC1CCCO1)C(=O)O.
What is the InChIKey of 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid?
The InChIKey is SAPSHDBEPDJKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-15-5-8(9(11)12)10-17(13,14)6-7-3-2-4-16-7/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid?
3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid has a molecular weight of 267.30 g/mol, XLogP of -0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid is sourced from PubChem (CID 81076359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).