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

C14H19NO3S — CID 107774425

IUPAC(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-11(16)15-13(14(17)18)10-19-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyHIRKQXQQGFYTOD-ZDUSSCGKSA-N
MW281.38 g/mol
LogP1.94
Rot. Bonds8

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

(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid (PubChem CID 107774425) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
PubChem CID107774425
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-11(16)15-13(14(17)18)10-19-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyHIRKQXQQGFYTOD-ZDUSSCGKSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.94
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-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid
CID 91519028
(2S)-2-acetamido-7-phenylheptanoic acid
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(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
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2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2R)-2-acetamido-3-(2-thiophen-2-ylethylsulfanyl)propanoic acid
CID 107774768
2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 82897328
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid (CID 107774425) is (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid?
The InChIKey is HIRKQXQQGFYTOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11(16)15-13(14(17)18)10-19-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid is sourced from PubChem (CID 107774425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).