methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

C28H53N3O7S — CID 123879744

IUPACmethyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCSCC(NC(C)=O)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C28H53N3O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-28(36)29-18-20-39-22-25(30-23(2)33)26(34)31-24(21-32)27(35)37-3/h24-25,32H,4-22H2,1-3H3,(H,29,36)(H,30,33)(H,31,34)
InChIKeyPJDHKUYOTLOJDR-UHFFFAOYSA-N
MW575.81 g/mol
LogP4.08
Rot. Bonds25

About methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate

methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (PubChem CID 123879744) has the molecular formula C28H53N3O7S and a molecular weight of 575.81 g/mol. Its IUPAC name is methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
PubChem CID123879744
Molecular FormulaC28H53N3O7S
Molecular Weight575.81 g/mol
Exact Mass575.36
IUPAC Namemethyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCSCC(NC(C)=O)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C28H53N3O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-28(36)29-18-20-39-22-25(30-23(2)33)26(34)31-24(21-32)27(35)37-3/h24-25,32H,4-22H2,1-3H3,(H,29,36)(H,30,33)(H,31,34)
InChIKeyPJDHKUYOTLOJDR-UHFFFAOYSA-N
XLogP4.08
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.81
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 71764839
hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate
CID 123991280
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 175038630
2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 118524214
2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 90284916
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(tetradecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175039087
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175038384
[(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
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175044888
methyl 2-[[2-acetamido-3-[2-(1-hexadecyltriazol-4-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 123227451
methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(4-tridecyltriazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 71764413
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate (CID 123879744) is methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is CCCCCCCCCCCCCCCCOC(=O)NCCSCC(NC(C)=O)C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
The InChIKey is PJDHKUYOTLOJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-28(36)29-18-20-39-22-25(30-23(2)33)26(34)31-24(21-32)27(35)37-3/h24-25,32H,4-22H2,1-3H3,(H,29,36)(H,30,33)(H,31,34).
What are the key properties of methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate has a molecular weight of 575.81 g/mol, XLogP of 4.08, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 123879744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).