ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate

C12H25NO3S — CID 66127261

IUPACethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)(CSCCCO)NC(C)C
InChIInChI=1S/C12H25NO3S/c1-5-16-11(15)12(4,13-10(2)3)9-17-8-6-7-14/h10,13-14H,5-9H2,1-4H3
InChIKeyUMEYBFZDVCCLNI-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.42
Rot. Bonds9

About ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate

ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 66127261) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID66127261
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Nameethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)(CSCCCO)NC(C)C
InChIInChI=1S/C12H25NO3S/c1-5-16-11(15)12(4,13-10(2)3)9-17-8-6-7-14/h10,13-14H,5-9H2,1-4H3
InChIKeyUMEYBFZDVCCLNI-UHFFFAOYSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.42
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 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
CID 107755603
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
CID 66128963
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanamide
CID 63855423
ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79671974
ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
CID 66128328
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081
ethyl 3-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 63466916
ethyl 2-methyl-3-pentan-2-yloxy-2-(propan-2-ylamino)propanoate
CID 102983984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate (CID 66127261) is ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate is CCOC(=O)C(C)(CSCCCO)NC(C)C.
What is the InChIKey of ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is UMEYBFZDVCCLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-5-16-11(15)12(4,13-10(2)3)9-17-8-6-7-14/h10,13-14H,5-9H2,1-4H3.
What are the key properties of ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate has a molecular weight of 263.40 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 66127261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).