5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid

C19H21NO3S — CID 119234592

IUPAC5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c21-17(22)13-7-8-14-20-19(23)18(15-9-3-1-4-10-15)24-16-11-5-2-6-12-16/h1-6,9-12,18H,7-8,13-14H2,(H,20,23)(H,21,22)
InChIKeyXHEJNZZLZHEGDB-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.89
Rot. Bonds9

About 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid

5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid (PubChem CID 119234592) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
PubChem CID119234592
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c21-17(22)13-7-8-14-20-19(23)18(15-9-3-1-4-10-15)24-16-11-5-2-6-12-16/h1-6,9-12,18H,7-8,13-14H2,(H,20,23)(H,21,22)
InChIKeyXHEJNZZLZHEGDB-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.89
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

N-(2-phenoxyethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 16547374
N-[2-(diethylamino)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 112759820
(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid
CID 119350905
(2R)-N-(3-imidazol-1-ylpropyl)-2-phenyl-2-phenylsulfanylacetamide
CID 27519078
7-[[(2R)-2-methoxy-2-phenylacetyl]amino]heptanoic acid
CID 120687217
6-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 62034774
N-[2-(methylamino)propyl]-2-phenyl-2-phenylsulfanylacetamide;hydrochloride
CID 120831508
(2R)-N-ethyl-2-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]propanamide
CID 39964892
N-(6-methylheptan-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 2914171
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 4043890
(2R)-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 31217881

Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid (CID 119234592) is 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid is O=C(O)CCCCNC(=O)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is XHEJNZZLZHEGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-17(22)13-7-8-14-20-19(23)18(15-9-3-1-4-10-15)24-16-11-5-2-6-12-16/h1-6,9-12,18H,7-8,13-14H2,(H,20,23)(H,21,22).
What are the key properties of 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid?
5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 343.45 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 119234592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).