ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate

C10H21NO3S — CID 106160495

IUPACethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC(C)C(CO)SC
InChIInChI=1S/C10H21NO3S/c1-5-14-10(13)8(3)11-7(2)9(6-12)15-4/h7-9,11-12H,5-6H2,1-4H3
InChIKeyCUZVBWTYLXILMW-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.64
Rot. Bonds7

About ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate

ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate (PubChem CID 106160495) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate
PubChem CID106160495
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC(C)C(CO)SC
InChIInChI=1S/C10H21NO3S/c1-5-14-10(13)8(3)11-7(2)9(6-12)15-4/h7-9,11-12H,5-6H2,1-4H3
InChIKeyCUZVBWTYLXILMW-UHFFFAOYSA-N
XLogP0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate
CID 106160496
N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106160696
ethyl 2-(3-ethylpentan-2-ylamino)propanoate
CID 63836704
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
N-cyclopropyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106160804
ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
CID 102905223
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]propanoate
CID 63964742
ethyl 2-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 115639047
2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol
CID 106159193
ethyl (2R)-2-(methylamino)propanoate;hydrochloride
CID 138987649
CID 172703702
CID 172703702
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbutanamide
CID 103798799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate (CID 106160495) is ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate is CCOC(=O)C(C)NC(C)C(CO)SC.
What is the InChIKey of ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate?
The InChIKey is CUZVBWTYLXILMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-5-14-10(13)8(3)11-7(2)9(6-12)15-4/h7-9,11-12H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate?
ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate has a molecular weight of 235.35 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate is sourced from PubChem (CID 106160495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).