4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid

C12H25NO3S — CID 66136634

IUPAC4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCSC(C)CCO)C(=O)O
InChIInChI=1S/C12H25NO3S/c1-9(2)13-12(4,11(15)16)6-8-17-10(3)5-7-14/h9-10,13-14H,5-8H2,1-4H3,(H,15,16)
InChIKeyPIYATGXWITVLEN-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.72
Rot. Bonds9

About 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid

4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid (PubChem CID 66136634) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid
PubChem CID66136634
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCSC(C)CCO)C(=O)O
InChIInChI=1S/C12H25NO3S/c1-9(2)13-12(4,11(15)16)6-8-17-10(3)5-7-14/h9-10,13-14H,5-8H2,1-4H3,(H,15,16)
InChIKeyPIYATGXWITVLEN-UHFFFAOYSA-N
XLogP1.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 66138640
4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanamide
CID 66138872
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 66138649
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid
CID 79326686
3-(3-methoxy-3-methylbutyl)sulfanylbutan-1-ol
CID 103034816
N-tert-butyl-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 66136137
4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693417
2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 55246988
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
2-amino-4-(4-hydroxybutan-2-ylsulfanyl)butanoic acid
CID 66139313
2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 107755844

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid (CID 66136634) is 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid is CC(C)NC(C)(CCSC(C)CCO)C(=O)O.
What is the InChIKey of 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid?
The InChIKey is PIYATGXWITVLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-9(2)13-12(4,11(15)16)6-8-17-10(3)5-7-14/h9-10,13-14H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid?
4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid has a molecular weight of 263.40 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 66136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).