5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C13H27NO3S — CID 66138640

IUPAC5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCSC(C)CCO)C(=O)O
InChIInChI=1S/C13H27NO3S/c1-10(2)14-13(4,12(16)17)7-5-9-18-11(3)6-8-15/h10-11,14-15H,5-9H2,1-4H3,(H,16,17)
InChIKeyTVAXRZXBEZMJLA-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.11
Rot. Bonds10

About 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 66138640) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID66138640
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCSC(C)CCO)C(=O)O
InChIInChI=1S/C13H27NO3S/c1-10(2)14-13(4,12(16)17)7-5-9-18-11(3)6-8-15/h10-11,14-15H,5-9H2,1-4H3,(H,16,17)
InChIKeyTVAXRZXBEZMJLA-UHFFFAOYSA-N
XLogP2.11
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 66136634
2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 55246988
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanamide
CID 66138872
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 66138649
methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755859
methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
CID 66128963
5-[2-(dimethylamino)ethyl-methylamino]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 63698579
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
N-tert-butyl-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 66136137

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 66138640) is 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CCCSC(C)CCO)C(=O)O.
What is the InChIKey of 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is TVAXRZXBEZMJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-10(2)14-13(4,12(16)17)7-5-9-18-11(3)6-8-15/h10-11,14-15H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 277.43 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 66138640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).