2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid

C16H23NO3S — CID 107771893

IUPAC2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid
SMILESCC(O)C(C)SCC(NC1CC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-11(18)12(2)21-10-16(15(19)20,17-14-8-9-14)13-6-4-3-5-7-13/h3-7,11-12,14,17-18H,8-10H2,1-2H3,(H,19,20)
InChIKeyXQHXXZXGGPPZQW-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.22
Rot. Bonds8

About 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid

2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid (PubChem CID 107771893) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid
PubChem CID107771893
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid
SMILESCC(O)C(C)SCC(NC1CC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-11(18)12(2)21-10-16(15(19)20,17-14-8-9-14)13-6-4-3-5-7-13/h3-7,11-12,14,17-18H,8-10H2,1-2H3,(H,19,20)
InChIKeyXQHXXZXGGPPZQW-UHFFFAOYSA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid
CID 66105625
2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid
CID 66126398
2-(ethylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanamide
CID 107771710
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
2-(cyclopropylamino)-3-(1,3-oxazol-2-ylsulfanyl)-2-phenylpropanoic acid
CID 106925024
2-(cyclopropylamino)-3-methyl-2-phenylbutanamide
CID 60872947
4-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylbutanamide
CID 116694565
methyl 2-(cyclopropylamino)-4-(dimethylamino)-2-phenylbutanoate
CID 116693617
ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate
CID 107755653
3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid
CID 66137308
2-(cyclopropylamino)-2-phenyl-4-propoxybutanamide
CID 116694311
2-(cyclopentylamino)-3-methoxy-2-phenylpropanamide
CID 103464910

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid (CID 107771893) is 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid is CC(O)C(C)SCC(NC1CC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid?
The InChIKey is XQHXXZXGGPPZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(18)12(2)21-10-16(15(19)20,17-14-8-9-14)13-6-4-3-5-7-13/h3-7,11-12,14,17-18H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid?
2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid is sourced from PubChem (CID 107771893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).