methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

C12H23N3O6S — CID 123883821

IUPACmethyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCNCC(=O)OCCSCC(N)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C12H23N3O6S/c1-14-5-10(17)21-3-4-22-7-8(13)11(18)15-9(6-16)12(19)20-2/h8-9,14,16H,3-7,13H2,1-2H3,(H,15,18)
InChIKeyJKFXCGLDWFCDEW-UHFFFAOYSA-N
MW337.40 g/mol
LogP-2.54
Rot. Bonds11

About methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (PubChem CID 123883821) has the molecular formula C12H23N3O6S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
PubChem CID123883821
Molecular FormulaC12H23N3O6S
Molecular Weight337.40 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCNCC(=O)OCCSCC(N)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C12H23N3O6S/c1-14-5-10(17)21-3-4-22-7-8(13)11(18)15-9(6-16)12(19)20-2/h8-9,14,16H,3-7,13H2,1-2H3,(H,15,18)
InChIKeyJKFXCGLDWFCDEW-UHFFFAOYSA-N
XLogP-2.54
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 5-2.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2R)-2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 118533038
2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
CID 118524215
2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90286176
2-[(2R,7S)-2-amino-7-(hydroxymethyl)-8-methoxy-3,8-dioxooctyl]sulfanylethyl dodecanoate
CID 90297419
[(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 90297825
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143
3-amino-4-[(1-methoxy-1-oxo-3-propylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
CID 54324498
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
CID 101237851
2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
CID 159660761
methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate
CID 63659774
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (CID 123883821) is methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is CNCC(=O)OCCSCC(N)C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The InChIKey is JKFXCGLDWFCDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O6S/c1-14-5-10(17)21-3-4-22-7-8(13)11(18)15-9(6-16)12(19)20-2/h8-9,14,16H,3-7,13H2,1-2H3,(H,15,18).
What are the key properties of methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate has a molecular weight of 337.40 g/mol, XLogP of -2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-amino-3-[2-[2-(methylamino)acetyl]oxyethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 123883821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).