(2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

C16H23NO3S2 — CID 44581584

IUPAC(2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C16H23NO3S2/c1-3-12-4-6-13(7-5-12)9-22-10-14(16(19)20)17-15(18)11(2)8-21/h4-7,11,14,21H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,14+/m1/s1
InChIKeyDQQAGWYNBSJKIU-RISCZKNCSA-N
MW341.50 g/mol
LogP2.62
Rot. Bonds9

About (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

(2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581584) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581584
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name(2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C16H23NO3S2/c1-3-12-4-6-13(7-5-12)9-22-10-14(16(19)20)17-15(18)11(2)8-21/h4-7,11,14,21H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,14+/m1/s1
InChIKeyDQQAGWYNBSJKIU-RISCZKNCSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581584) is (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is CCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is DQQAGWYNBSJKIU-RISCZKNCSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-3-12-4-6-13(7-5-12)9-22-10-14(16(19)20)17-15(18)11(2)8-21/h4-7,11,14,21H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,14+/m1/s1.
What are the key properties of (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 341.50 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-ethylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).