2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid

C16H23NO3S — CID 66105625

IUPAC2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid
SMILESCC(CO)CSCC(NC1CC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-12(9-18)10-21-11-16(15(19)20,17-14-7-8-14)13-5-3-2-4-6-13/h2-6,12,14,17-18H,7-11H2,1H3,(H,19,20)
InChIKeyJDDLXWOEZMBJFM-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.08
Rot. Bonds9

About 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid

2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid (PubChem CID 66105625) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid
PubChem CID66105625
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid
SMILESCC(CO)CSCC(NC1CC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-12(9-18)10-21-11-16(15(19)20,17-14-7-8-14)13-5-3-2-4-6-13/h2-6,12,14,17-18H,7-11H2,1H3,(H,19,20)
InChIKeyJDDLXWOEZMBJFM-UHFFFAOYSA-N
XLogP2.08
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid
CID 107771893
2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid
CID 66126398
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
methyl 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 66103651
2-(cyclopropylamino)-3-(1,3-oxazol-2-ylsulfanyl)-2-phenylpropanoic acid
CID 106925024
methyl 2-(cyclopropylamino)-4-(dimethylamino)-2-phenylbutanoate
CID 116693617
4-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylbutanamide
CID 116694565
2-(cyclopropylamino)-3-methyl-2-phenylbutanamide
CID 60872947
methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
CID 116694763
2-(cyclopropylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutan-1-ol
CID 116695566
2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid
CID 116694462
2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid
CID 106495672

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid (CID 66105625) is 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid is CC(CO)CSCC(NC1CC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is JDDLXWOEZMBJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(9-18)10-21-11-16(15(19)20,17-14-7-8-14)13-5-3-2-4-6-13/h2-6,12,14,17-18H,7-11H2,1H3,(H,19,20).
What are the key properties of 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid?
2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 66105625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).