(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid

C14H19NO5S — CID 107775631

IUPAC(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-11(16)15-13(14(17)18)10-21(19)9-5-8-20-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16)(H,17,18)/t13-,21?/m0/s1
InChIKeyWLSRBZSOFSQKEQ-JRTLGTJJSA-N
MW313.37 g/mol
LogP0.79
Rot. Bonds9

About (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid

(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid (PubChem CID 107775631) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
PubChem CID107775631
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-11(16)15-13(14(17)18)10-21(19)9-5-8-20-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16)(H,17,18)/t13-,21?/m0/s1
InChIKeyWLSRBZSOFSQKEQ-JRTLGTJJSA-N
XLogP0.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(3-phenoxypropylamino)propanoic acid
CID 64580883
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid
CID 123116273
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid (CID 107775631) is (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid is CC(=O)N[C@@H](CS(=O)CCCOc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid?
The InChIKey is WLSRBZSOFSQKEQ-JRTLGTJJSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-11(16)15-13(14(17)18)10-21(19)9-5-8-20-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16)(H,17,18)/t13-,21?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid?
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid is sourced from PubChem (CID 107775631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).