3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid

C9H17NO4S — CID 115731565

IUPAC3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid
SMILESCOC(C)C(=O)NCCSCCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(14-2)9(13)10-4-6-15-5-3-8(11)12/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyBDCKVFJGOQMTLY-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.35
Rot. Bonds8

About 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid

3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid (PubChem CID 115731565) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid
PubChem CID115731565
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid
SMILESCOC(C)C(=O)NCCSCCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(14-2)9(13)10-4-6-15-5-3-8(11)12/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyBDCKVFJGOQMTLY-UHFFFAOYSA-N
XLogP0.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.35
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

2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
CID 115731510
5-(2-methoxypropanoylamino)pentanoic acid
CID 115731347
3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731555
3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
ethane;3-[(2-fluoro-2-methoxyacetyl)amino]propanoic acid
CID 143459457
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
[1-[2-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl] acetate
CID 59722273
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid
CID 59483277

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid (CID 115731565) is 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid is COC(C)C(=O)NCCSCCC(=O)O.
What is the InChIKey of 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid?
The InChIKey is BDCKVFJGOQMTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(14-2)9(13)10-4-6-15-5-3-8(11)12/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid?
3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 115731565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).