2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid

C13H25NO3S — CID 107771845

IUPAC2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid
SMILESCCCNC(CSC(C)C(C)O)(C(=O)O)C1CC1
InChIInChI=1S/C13H25NO3S/c1-4-7-14-13(12(16)17,11-5-6-11)8-18-10(3)9(2)15/h9-11,14-15H,4-8H2,1-3H3,(H,16,17)
InChIKeyKOFKCNGCOSETMR-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.72
Rot. Bonds9

About 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid

2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid (PubChem CID 107771845) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid
PubChem CID107771845
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid
SMILESCCCNC(CSC(C)C(C)O)(C(=O)O)C1CC1
InChIInChI=1S/C13H25NO3S/c1-4-7-14-13(12(16)17,11-5-6-11)8-18-10(3)9(2)15/h9-11,14-15H,4-8H2,1-3H3,(H,16,17)
InChIKeyKOFKCNGCOSETMR-UHFFFAOYSA-N
XLogP1.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid
CID 63916296
ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107755679
2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanamide
CID 63921417
3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanamide
CID 63916489
ethyl 2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanoate
CID 63921616
2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 63916722
2-cyclopropyl-3-[1-cyclopropylethyl(methyl)amino]-2-(propylamino)propanoic acid
CID 63909146
2-cyclopropyl-3-[methyl(4-methylpentan-2-yl)amino]-2-(propylamino)propanoic acid
CID 63922289
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
CID 114791848
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanamide
CID 107771709
2-cyclopropyl-2-(propylamino)-3-pyrrolidin-1-ylpropanoic acid
CID 63907207
2-cyclopropyl-3-[1-methoxypropan-2-yl(methyl)amino]-2-(propylamino)propanoic acid
CID 63910353

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid (CID 107771845) is 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid is CCCNC(CSC(C)C(C)O)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid?
The InChIKey is KOFKCNGCOSETMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-7-14-13(12(16)17,11-5-6-11)8-18-10(3)9(2)15/h9-11,14-15H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid?
2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid has a molecular weight of 275.41 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 2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 107771845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).