methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate

C23H36N2O5S — CID 167356782

IUPACmethyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
SMILESCCCCCCNC(=O)[C@@H](CSCc1ccc(C(=O)OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O5S/c1-6-7-8-9-14-24-20(26)19(25-22(28)30-23(2,3)4)16-31-15-17-10-12-18(13-11-17)21(27)29-5/h10-13,19H,6-9,14-16H2,1-5H3,(H,24,26)(H,25,28)/t19-/m1/s1
InChIKeyZUDDEGSEJXWJNB-LJQANCHMSA-N
MW452.62 g/mol
LogP4.30
Rot. Bonds12

About methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate

methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate (PubChem CID 167356782) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
PubChem CID167356782
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Namemethyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
SMILESCCCCCCNC(=O)[C@@H](CSCc1ccc(C(=O)OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O5S/c1-6-7-8-9-14-24-20(26)19(25-22(28)30-23(2,3)4)16-31-15-17-10-12-18(13-11-17)21(27)29-5/h10-13,19H,6-9,14-16H2,1-5H3,(H,24,26)(H,25,28)/t19-/m1/s1
InChIKeyZUDDEGSEJXWJNB-LJQANCHMSA-N
XLogP4.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
CID 22951735
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate
CID 166872211
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11846303

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate (CID 167356782) is methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate is CCCCCCNC(=O)[C@@H](CSCc1ccc(C(=O)OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate?
The InChIKey is ZUDDEGSEJXWJNB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-6-7-8-9-14-24-20(26)19(25-22(28)30-23(2,3)4)16-31-15-17-10-12-18(13-11-17)21(27)29-5/h10-13,19H,6-9,14-16H2,1-5H3,(H,24,26)(H,25,28)/t19-/m1/s1.
What are the key properties of methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate?
methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate has a molecular weight of 452.62 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 167356782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).