3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid

C8H15NO4S — CID 81080047

IUPAC3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
SMILESCOCC(NC(=O)CCSC)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-13-5-6(8(11)12)9-7(10)3-4-14-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyMBJTVSQLMGBKHW-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.04
Rot. Bonds7

About 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid

3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid (PubChem CID 81080047) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
PubChem CID81080047
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
SMILESCOCC(NC(=O)CCSC)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-13-5-6(8(11)12)9-7(10)3-4-14-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyMBJTVSQLMGBKHW-UHFFFAOYSA-N
XLogP-0.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
CID 63307197
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
CID 81076376
3-methoxy-2-(octanoylamino)propanoic acid
CID 81077297
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methoxypropanoic acid
CID 81076784
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 43183402
(2R)-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 28777824
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
CID 81076644

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid (CID 81080047) is 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid is COCC(NC(=O)CCSC)C(=O)O.
What is the InChIKey of 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid?
The InChIKey is MBJTVSQLMGBKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-5-6(8(11)12)9-7(10)3-4-14-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid?
3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 81080047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).