tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate

C40H69N3O8S — CID 71294376

IUPACtert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCNC(=O)OC[C@@H](CSCC(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)OC(=O)NCCCCCCCCCC
InChIInChI=1S/C40H69N3O8S/c1-6-8-10-12-14-16-18-23-27-41-37(45)49-30-34(50-38(46)42-28-24-19-17-15-13-11-9-7-2)31-52-32-35(36(44)51-40(3,4)5)43-39(47)48-29-33-25-21-20-22-26-33/h20-22,25-26,34-35H,6-19,23-24,27-32H2,1-5H3,(H,41,45)(H,42,46)(H,43,47)/t34-,35?/m0/s1
InChIKeyPSJSKWFHJDWWJQ-SFCXHYMASA-N
MW752.07 g/mol
LogP9.46
Rot. Bonds29

About tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 71294376) has the molecular formula C40H69N3O8S and a molecular weight of 752.07 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID71294376
Molecular FormulaC40H69N3O8S
Molecular Weight752.07 g/mol
Exact Mass751.48
IUPAC Nametert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCNC(=O)OC[C@@H](CSCC(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)OC(=O)NCCCCCCCCCC
InChIInChI=1S/C40H69N3O8S/c1-6-8-10-12-14-16-18-23-27-41-37(45)49-30-34(50-38(46)42-28-24-19-17-15-13-11-9-7-2)31-52-32-35(36(44)51-40(3,4)5)43-39(47)48-29-33-25-21-20-22-26-33/h20-22,25-26,34-35H,6-19,23-24,27-32H2,1-5H3,(H,41,45)(H,42,46)(H,43,47)/t34-,35?/m0/s1
InChIKeyPSJSKWFHJDWWJQ-SFCXHYMASA-N
XLogP9.46
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.07
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175041987
benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154640258
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate
CID 54076469
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14406836
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 10486041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate (CID 71294376) is tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCCCCCNC(=O)OC[C@@H](CSCC(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)OC(=O)NCCCCCCCCCC.
What is the InChIKey of tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PSJSKWFHJDWWJQ-SFCXHYMASA-N. The full InChI is InChI=1S/C40H69N3O8S/c1-6-8-10-12-14-16-18-23-27-41-37(45)49-30-34(50-38(46)42-28-24-19-17-15-13-11-9-7-2)31-52-32-35(36(44)51-40(3,4)5)43-39(47)48-29-33-25-21-20-22-26-33/h20-22,25-26,34-35H,6-19,23-24,27-32H2,1-5H3,(H,41,45)(H,42,46)(H,43,47)/t34-,35?/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 752.07 g/mol, XLogP of 9.46, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 71294376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).