benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C34H59N3O5S — CID 175041987

IUPACbenzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCCCCCCCCCNC(=O)NCCSCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H59N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35-32(39)36-25-26-43-28-30(37-33(40)42-34(2,3)4)31(38)41-27-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H,37,40)(H2,35,36,39)
InChIKeyTXLYOBKKROURCL-UHFFFAOYSA-N
MW621.93 g/mol
LogP8.14
Rot. Bonds24

About benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 175041987) has the molecular formula C34H59N3O5S and a molecular weight of 621.93 g/mol. Its IUPAC name is benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID175041987
Molecular FormulaC34H59N3O5S
Molecular Weight621.93 g/mol
Exact Mass621.42
IUPAC Namebenzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCCCCCCCCCNC(=O)NCCSCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H59N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35-32(39)36-25-26-43-28-30(37-33(40)42-34(2,3)4)31(38)41-27-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H,37,40)(H2,35,36,39)
InChIKeyTXLYOBKKROURCL-UHFFFAOYSA-N
XLogP8.14
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.93
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154640258
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 71294376
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 177453418
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
CID 91350723
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 175041987) is benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCCCCCCCCCCCCCNC(=O)NCCSCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is TXLYOBKKROURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35-32(39)36-25-26-43-28-30(37-33(40)42-34(2,3)4)31(38)41-27-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H,37,40)(H2,35,36,39).
What are the key properties of benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 621.93 g/mol, XLogP of 8.14, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 175041987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).