(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid

C25H27NO3S2 — CID 10072629

IUPAC(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIInChI=1S/C25H27NO3S2/c1-17-6-8-18(9-7-17)15-31-16-23(25(28)29)26-24(27)22(14-30)13-19-10-11-20-4-2-3-5-21(20)12-19/h2-12,22-23,30H,13-16H2,1H3,(H,26,27)(H,28,29)/t22-,23-/m1/s1
InChIKeyQCVGQLXYGHTMTR-DHIUTWEWSA-N
MW453.63 g/mol
LogP4.74
Rot. Bonds10

About (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 10072629) has the molecular formula C25H27NO3S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID10072629
Molecular FormulaC25H27NO3S2
Molecular Weight453.63 g/mol
Exact Mass453.14
IUPAC Name(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIInChI=1S/C25H27NO3S2/c1-17-6-8-18(9-7-17)15-31-16-23(25(28)29)26-24(27)22(14-30)13-19-10-11-20-4-2-3-5-21(20)12-19/h2-12,22-23,30H,13-16H2,1H3,(H,26,27)(H,28,29)/t22-,23-/m1/s1
InChIKeyQCVGQLXYGHTMTR-DHIUTWEWSA-N
XLogP4.74
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 44581586
(2S)-N-[(2R)-1-(benzylamino)-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-methyl-3-sulfanylpropanamide
CID 87879085
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711
S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 44581625
(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(pyridine-2-carbonylamino)propanoic acid
CID 70694207
(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
CID 67894607
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 54263811

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid (CID 10072629) is (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid is Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc3ccccc3c2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is QCVGQLXYGHTMTR-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H27NO3S2/c1-17-6-8-18(9-7-17)15-31-16-23(25(28)29)26-24(27)22(14-30)13-19-10-11-20-4-2-3-5-21(20)12-19/h2-12,22-23,30H,13-16H2,1H3,(H,26,27)(H,28,29)/t22-,23-/m1/s1.
What are the key properties of (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 453.63 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 10072629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).