ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

C14H29NO3S — CID 66129175

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

About ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 66129175) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID66129175
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Nameethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSCCCO)NC(C)C
InChIInChI=1S/C14H29NO3S/c1-5-18-13(17)14(4,15-12(2)3)8-6-10-19-11-7-9-16/h12,15-16H,5-11H2,1-4H3
InChIKeyKWQPXTYCNDMHSQ-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 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66127261
methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
CID 66128963
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
CID 107755603
ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 63856162
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
ethyl 2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 62253673
ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
CID 66274410
ethyl 2-methyl-5-(1,3-oxazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 106924910
ethyl 5-(2-cyclopropylethoxy)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 106204394
ethyl 4-[2-(2-methoxyethoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanoate
CID 104565270
2-methyl-6-pentylsulfanyl-2-(propan-2-ylamino)hexanamide
CID 107755381

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (CID 66129175) is ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is CCOC(=O)C(C)(CCCSCCCO)NC(C)C.
What is the InChIKey of ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is KWQPXTYCNDMHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-5-18-13(17)14(4,15-12(2)3)8-6-10-19-11-7-9-16/h12,15-16H,5-11H2,1-4H3.
What are the key properties of ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate 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 ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 66129175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).