3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid

C9H17NO5S — CID 61486758

IUPAC3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCOCCCNC(=O)CS(=O)CCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-15-5-2-4-10-8(11)7-16(14)6-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyKUCLIWHTDYCWRR-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.64
Rot. Bonds9

About 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid

3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 61486758) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID61486758
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCOCCCNC(=O)CS(=O)CCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-15-5-2-4-10-8(11)7-16(14)6-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyKUCLIWHTDYCWRR-UHFFFAOYSA-N
XLogP-0.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.64
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

N-(2-aminoethyl)-2-(2-methoxyethylsulfinyl)acetamide
CID 81328464
2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]acetic acid
CID 43466021
5-(5-methoxypentanoylamino)pentanoic acid
CID 119234359
4-(3-methoxypropylcarbamoylamino)-4-oxobutanoic acid
CID 43153371
2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 103601588
6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
CID 61492576
3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 61489147
6-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
CID 60951961
3-amino-N-(3-methoxypropyl)propanamide;hydrochloride
CID 56832126
N-(3-methoxypropyl)-4-sulfanylbutanamide
CID 58311886
6-(3-methoxypropylcarbamothioylamino)hexanoic acid
CID 4174298

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid (CID 61486758) is 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid is COCCCNC(=O)CS(=O)CCC(=O)O.
What is the InChIKey of 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is KUCLIWHTDYCWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-15-5-2-4-10-8(11)7-16(14)6-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid?
3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 61486758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).