3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid

C14H21NO2S — CID 113493975

IUPAC3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid
SMILESCSC(C)CCNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-11(18-2)8-9-15-10-13(14(16)17)12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17)
InChIKeyGYTYYZFLVZEOCN-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.59
Rot. Bonds8

About 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid

3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid (PubChem CID 113493975) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid
PubChem CID113493975
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid
SMILESCSC(C)CCNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-11(18-2)8-9-15-10-13(14(16)17)12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17)
InChIKeyGYTYYZFLVZEOCN-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
4-(2,2-dichloroethylamino)-2-phenylbutanoic acid
CID 67280218
3-(3-methoxypropylamino)-2-phenylpropanoic acid
CID 64565855
2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
CID 106429398
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
CID 62883515
3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
3-[3-(2-hydroxyethoxy)propylamino]-2-phenylpropanoic acid
CID 106305496

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid (CID 113493975) is 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid is CSC(C)CCNCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid?
The InChIKey is GYTYYZFLVZEOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(18-2)8-9-15-10-13(14(16)17)12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid?
3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid has a molecular weight of 267.39 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 113493975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).