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

C29H53N5O5S — CID 123227451

IUPACmethyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCCn1cc(CCSCC(NC(C)=O)C(=O)NC(CO)C(=O)OC)nn1
InChIInChI=1S/C29H53N5O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34-21-25(32-33-34)18-20-40-23-27(30-24(2)36)28(37)31-26(22-35)29(38)39-3/h21,26-27,35H,4-20,22-23H2,1-3H3,(H,30,36)(H,31,37)
InChIKeyFOXPNLUEUQVWRH-UHFFFAOYSA-N
MW583.84 g/mol
LogP4.19
Rot. Bonds25

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

methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (PubChem CID 123227451) has the molecular formula C29H53N5O5S and a molecular weight of 583.84 g/mol. Its IUPAC name is methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
PubChem CID123227451
Molecular FormulaC29H53N5O5S
Molecular Weight583.84 g/mol
Exact Mass583.38
IUPAC Namemethyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCCn1cc(CCSCC(NC(C)=O)C(=O)NC(CO)C(=O)OC)nn1
InChIInChI=1S/C29H53N5O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34-21-25(32-33-34)18-20-40-23-27(30-24(2)36)28(37)31-26(22-35)29(38)39-3/h21,26-27,35H,4-20,22-23H2,1-3H3,(H,30,36)(H,31,37)
InChIKeyFOXPNLUEUQVWRH-UHFFFAOYSA-N
XLogP4.19
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.84
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 71764413
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
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
4-heptyl-1-octyltriazole
CID 146568784
2-[(2S)-2-(ethylamino)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90286176
2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 118524214
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 90284916
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (CID 123227451) is methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is CCCCCCCCCCCCCCCCn1cc(CCSCC(NC(C)=O)C(=O)NC(CO)C(=O)OC)nn1.
What is the InChIKey of methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The InChIKey is FOXPNLUEUQVWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N5O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34-21-25(32-33-34)18-20-40-23-27(30-24(2)36)28(37)31-26(22-35)29(38)39-3/h21,26-27,35H,4-20,22-23H2,1-3H3,(H,30,36)(H,31,37).
What are the key properties of methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate has a molecular weight of 583.84 g/mol, XLogP of 4.19, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 123227451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).