methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate

C12H25NO3S — CID 66136846

IUPACmethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSC(C)CCO)NC(C)C
InChIInChI=1S/C12H25NO3S/c1-9(2)13-12(4,11(15)16-5)8-17-10(3)6-7-14/h9-10,13-14H,6-8H2,1-5H3
InChIKeyNUAYRXRUZHZVGS-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.42
Rot. Bonds8

About methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate

methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 66136846) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID66136846
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Namemethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSC(C)CCO)NC(C)C
InChIInChI=1S/C12H25NO3S/c1-9(2)13-12(4,11(15)16-5)8-17-10(3)6-7-14/h9-10,13-14H,6-8H2,1-5H3
InChIKeyNUAYRXRUZHZVGS-UHFFFAOYSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

Analyze methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 66138649
4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 66136634
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 66138640
ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate
CID 66137754
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79670909
methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 63120139
methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
CID 66128963
2-amino-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanamide
CID 66135959

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate (CID 66136846) is methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate is COC(=O)C(C)(CSC(C)CCO)NC(C)C.
What is the InChIKey of methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is NUAYRXRUZHZVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-9(2)13-12(4,11(15)16-5)8-17-10(3)6-7-14/h9-10,13-14H,6-8H2,1-5H3.
What are the key properties of methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate has a molecular weight of 263.40 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 66136846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).