tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate

C15H31NO3S — CID 106507773

IUPACtert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate
SMILESCSCCCC(CO)(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H31NO3S/c1-12(2)15(11-17,8-7-9-20-6)10-16-13(18)19-14(3,4)5/h12,17H,7-11H2,1-6H3,(H,16,18)
InChIKeyAYXAVIOQKVJDKQ-UHFFFAOYSA-N
MW305.48 g/mol
LogP3.29
Rot. Bonds8

About tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate (PubChem CID 106507773) has the molecular formula C15H31NO3S and a molecular weight of 305.48 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate
PubChem CID106507773
Molecular FormulaC15H31NO3S
Molecular Weight305.48 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate
SMILESCSCCCC(CO)(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H31NO3S/c1-12(2)15(11-17,8-7-9-20-6)10-16-13(18)19-14(3,4)5/h12,17H,7-11H2,1-6H3,(H,16,18)
InChIKeyAYXAVIOQKVJDKQ-UHFFFAOYSA-N
XLogP3.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate
CID 106508227
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid
CID 106488353
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate
CID 106507761
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
tert-butyl N-(4-methylsulfanylbutylamino)carbamate
CID 107237275
tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
CID 106507472
tert-butyl 2-(3-methylsulfanylpropylamino)propanoate
CID 64687943
5-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propan-2-ylpentanoic acid
CID 106488766
tert-butyl N-[2-(4-methylsulfanylbutan-2-ylamino)propyl]carbamate
CID 103390979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate (CID 106507773) is tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate is CSCCCC(CO)(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate?
The InChIKey is AYXAVIOQKVJDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3S/c1-12(2)15(11-17,8-7-9-20-6)10-16-13(18)19-14(3,4)5/h12,17H,7-11H2,1-6H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate has a molecular weight of 305.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate is sourced from PubChem (CID 106507773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).