methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

C26H47N5O5S — CID 71764413

IUPACmethyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCc1cn(CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC)nn1
InChIInChI=1S/C26H47N5O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-18-31(30-29-22)16-17-37-20-24(27-21(2)33)25(34)28-23(19-32)26(35)36-3/h18,23-24,32H,4-17,19-20H2,1-3H3,(H,27,33)(H,28,34)/t23-,24-/m0/s1
InChIKeyBKVVOLPGQOSQKG-ZEQRLZLVSA-N
MW541.76 g/mol
LogP3.02
Rot. Bonds22

About methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (PubChem CID 71764413) has the molecular formula C26H47N5O5S and a molecular weight of 541.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
PubChem CID71764413
Molecular FormulaC26H47N5O5S
Molecular Weight541.76 g/mol
Exact Mass541.33
IUPAC Namemethyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCc1cn(CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC)nn1
InChIInChI=1S/C26H47N5O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-18-31(30-29-22)16-17-37-20-24(27-21(2)33)25(34)28-23(19-32)26(35)36-3/h18,23-24,32H,4-17,19-20H2,1-3H3,(H,27,33)(H,28,34)/t23-,24-/m0/s1
InChIKeyBKVVOLPGQOSQKG-ZEQRLZLVSA-N
XLogP3.02
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 53.02
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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Related Compounds

methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 123227451
methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 123879744
methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 71764839
[(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
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one
CID 121444425
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90286176

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (CID 71764413) is methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is CCCCCCCCCCCCCc1cn(CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC)nn1.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The InChIKey is BKVVOLPGQOSQKG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H47N5O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-18-31(30-29-22)16-17-37-20-24(27-21(2)33)25(34)28-23(19-32)26(35)36-3/h18,23-24,32H,4-17,19-20H2,1-3H3,(H,27,33)(H,28,34)/t23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate has a molecular weight of 541.76 g/mol, XLogP of 3.02, 22 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-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 71764413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).