2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid

C15H21NO3S — CID 66126398

IUPAC2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid
SMILESO=C(O)C(CSCCCO)(NC1CC1)c1ccccc1
InChIInChI=1S/C15H21NO3S/c17-9-4-10-20-11-15(14(18)19,16-13-7-8-13)12-5-2-1-3-6-12/h1-3,5-6,13,16-17H,4,7-11H2,(H,18,19)
InChIKeyNTVQKKZRELKPAC-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.83
Rot. Bonds9

About 2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid

2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid (PubChem CID 66126398) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid
PubChem CID66126398
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid
SMILESO=C(O)C(CSCCCO)(NC1CC1)c1ccccc1
InChIInChI=1S/C15H21NO3S/c17-9-4-10-20-11-15(14(18)19,16-13-7-8-13)12-5-2-1-3-6-12/h1-3,5-6,13,16-17H,4,7-11H2,(H,18,19)
InChIKeyNTVQKKZRELKPAC-UHFFFAOYSA-N
XLogP1.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.83
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

2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylpropanoic acid
CID 66105625
2-(cyclopropylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanoic acid
CID 107771893
2-(cyclopropylamino)-3-(1,3-oxazol-2-ylsulfanyl)-2-phenylpropanoic acid
CID 106925024
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
4-tert-butylsulfanyl-2-(cyclopropylamino)-2-phenylbutanamide
CID 116694565
1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol
CID 66128083
3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-phenylpropan-1-ol
CID 64808007
methyl 2-(cyclopropylamino)-4-(dimethylamino)-2-phenylbutanoate
CID 116693617
2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 63915701
2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid
CID 106495672
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-hydroxypropylsulfanyl)-2-phenylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid (CID 66126398) is 2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid is O=C(O)C(CSCCCO)(NC1CC1)c1ccccc1.
What is the InChIKey of 2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid?
The InChIKey is NTVQKKZRELKPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-9-4-10-20-11-15(14(18)19,16-13-7-8-13)12-5-2-1-3-6-12/h1-3,5-6,13,16-17H,4,7-11H2,(H,18,19).
What are the key properties of 2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid?
2-(cyclopropylamino)-3-(3-hydroxypropylsulfanyl)-2-phenylpropanoic acid has a molecular weight of 295.40 g/mol, XLogP of 1.83, 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-hydroxypropylsulfanyl)-2-phenylpropanoic acid is sourced from PubChem (CID 66126398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).