4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C13H27NO3S — CID 107771716

IUPAC4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)SC(C)C(C)O)C(=O)O
InChIInChI=1S/C13H27NO3S/c1-8(2)14-13(6,12(16)17)7-9(3)18-11(5)10(4)15/h8-11,14-15H,7H2,1-6H3,(H,16,17)
InChIKeyCRTVXKGWNMKBTR-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.11
Rot. Bonds8

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

4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 107771716) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID107771716
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)SC(C)C(C)O)C(=O)O
InChIInChI=1S/C13H27NO3S/c1-8(2)14-13(6,12(16)17)7-9(3)18-11(5)10(4)15/h8-11,14-15H,7H2,1-6H3,(H,16,17)
InChIKeyCRTVXKGWNMKBTR-UHFFFAOYSA-N
XLogP2.11
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 107771716) is 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CC(C)SC(C)C(C)O)C(=O)O.
What is the InChIKey of 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is CRTVXKGWNMKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-8(2)14-13(6,12(16)17)7-9(3)18-11(5)10(4)15/h8-11,14-15H,7H2,1-6H3,(H,16,17).
What are the key properties of 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 277.43 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 107771716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).