methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate

C14H29NO3S — CID 66128963

IUPACmethyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
SMILESCOC(=O)C(C)(CCCCSCCCO)NC(C)C
InChIInChI=1S/C14H29NO3S/c1-12(2)15-14(3,13(17)18-4)8-5-6-10-19-11-7-9-16/h12,15-16H,5-11H2,1-4H3
InChIKeyAUWMPQCZNHJAMZ-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.20
Rot. Bonds11

About methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate

methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate (PubChem CID 66128963) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
PubChem CID66128963
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Namemethyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
SMILESCOC(=O)C(C)(CCCCSCCCO)NC(C)C
InChIInChI=1S/C14H29NO3S/c1-12(2)15-14(3,13(17)18-4)8-5-6-10-19-11-7-9-16/h12,15-16H,5-11H2,1-4H3
InChIKeyAUWMPQCZNHJAMZ-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755859
ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66127261
2-methyl-6-pentylsulfanyl-2-(propan-2-ylamino)hexanamide
CID 107755381
methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate
CID 63698376
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
methyl 2-methyl-5-[2-(2-methylpropoxy)ethoxy]-2-(propan-2-ylamino)pentanoate
CID 106448960
methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate
CID 102607425
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807379
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate?
The IUPAC name of methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate (CID 66128963) is methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate.
What is the SMILES notation for methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate?
The canonical SMILES for methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate is COC(=O)C(C)(CCCCSCCCO)NC(C)C.
What is the InChIKey of methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate?
The InChIKey is AUWMPQCZNHJAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-12(2)15-14(3,13(17)18-4)8-5-6-10-19-11-7-9-16/h12,15-16H,5-11H2,1-4H3.
What are the key properties of methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate?
methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate has a molecular weight of 291.46 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate is sourced from PubChem (CID 66128963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).