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

C16H23NO4S2 — CID 44581625

IUPAC(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCCOc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C16H23NO4S2/c1-3-21-13-6-4-12(5-7-13)9-23-10-14(16(19)20)17-15(18)11(2)8-22/h4-7,11,14,22H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,14+/m1/s1
InChIKeyMWVRRZHTZSJKSX-RISCZKNCSA-N
MW357.50 g/mol
LogP2.45
Rot. Bonds10

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

(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581625) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581625
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Name(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCCOc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C16H23NO4S2/c1-3-21-13-6-4-12(5-7-13)9-23-10-14(16(19)20)17-15(18)11(2)8-22/h4-7,11,14,22H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,14+/m1/s1
InChIKeyMWVRRZHTZSJKSX-RISCZKNCSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 44581586
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 122560884
(2S)-N-[(2R)-1-(benzylamino)-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-methyl-3-sulfanylpropanamide
CID 87879085
2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091338
3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
CID 18797757
(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 10072629
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581625) is (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is CCOc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is MWVRRZHTZSJKSX-RISCZKNCSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-3-21-13-6-4-12(5-7-13)9-23-10-14(16(19)20)17-15(18)11(2)8-22/h4-7,11,14,22H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,14+/m1/s1.
What are the key properties of (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 357.50 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).