ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate

C12H23NO3S — CID 66128328

IUPACethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
SMILESCCOC(=O)C(CSCCCO)(NC)C1CC1
InChIInChI=1S/C12H23NO3S/c1-3-16-11(15)12(13-2,10-5-6-10)9-17-8-4-7-14/h10,13-14H,3-9H2,1-2H3
InChIKeyYGQKMVKCNJGOER-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.03
Rot. Bonds9

About ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate

ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate (PubChem CID 66128328) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
PubChem CID66128328
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
SMILESCCOC(=O)C(CSCCCO)(NC)C1CC1
InChIInChI=1S/C12H23NO3S/c1-3-16-11(15)12(13-2,10-5-6-10)9-17-8-4-7-14/h10,13-14H,3-9H2,1-2H3
InChIKeyYGQKMVKCNJGOER-UHFFFAOYSA-N
XLogP1.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.03
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

2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanamide
CID 66128112
methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63917639
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate
CID 63921067
2-cyclopropyl-2-(methylamino)-3-pentylsulfanylpropanamide
CID 107755622
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63920061
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 63919654
ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate
CID 63921121
ethyl 2-cyclopropyl-3-(3-methoxypropoxy)-2-(methylamino)propanoate
CID 63918950
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
CID 63917859
ethyl 2-cyclopropyl-2-(methylamino)-3-(3-methylpyrrolidin-1-yl)propanoate
CID 63910733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate (CID 66128328) is ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate is CCOC(=O)C(CSCCCO)(NC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate?
The InChIKey is YGQKMVKCNJGOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-16-11(15)12(13-2,10-5-6-10)9-17-8-4-7-14/h10,13-14H,3-9H2,1-2H3.
What are the key properties of ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate?
ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate has a molecular weight of 261.39 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate is sourced from PubChem (CID 66128328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).