methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

C13H21N5O5S — CID 129214569

IUPACmethyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CSCCn1ccnn1)NC(C)=O
InChIInChI=1S/C13H21N5O5S/c1-9(20)15-11(8-24-6-5-18-4-3-14-17-18)12(21)16-10(7-19)13(22)23-2/h3-4,10-11,19H,5-8H2,1-2H3,(H,15,20)(H,16,21)/t10-,11-/m0/s1
InChIKeyYMAPYWSSRYDTEA-QWRGUYRKSA-N
MW359.41 g/mol
LogP-1.83
Rot. Bonds10

About methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (PubChem CID 129214569) has the molecular formula C13H21N5O5S and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
PubChem CID129214569
Molecular FormulaC13H21N5O5S
Molecular Weight359.41 g/mol
Exact Mass359.13
IUPAC Namemethyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CSCCn1ccnn1)NC(C)=O
InChIInChI=1S/C13H21N5O5S/c1-9(20)15-11(8-24-6-5-18-4-3-14-17-18)12(21)16-10(7-19)13(22)23-2/h3-4,10-11,19H,5-8H2,1-2H3,(H,15,20)(H,16,21)/t10-,11-/m0/s1
InChIKeyYMAPYWSSRYDTEA-QWRGUYRKSA-N
XLogP-1.83
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (CID 129214569) is methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@H](CSCCn1ccnn1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The InChIKey is YMAPYWSSRYDTEA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21N5O5S/c1-9(20)15-11(8-24-6-5-18-4-3-14-17-18)12(21)16-10(7-19)13(22)23-2/h3-4,10-11,19H,5-8H2,1-2H3,(H,15,20)(H,16,21)/t10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate has a molecular weight of 359.41 g/mol, XLogP of -1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 129214569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).