(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid

C29H37NO4S2 — CID 87879082

IUPAC(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)N[C@@H](CSC(C)(C)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C29H37NO4S2/c1-20(18-35-28(34)23-12-8-5-9-13-23)26(31)30-25(27(32)33)19-36-29(2,3)24-16-14-22(15-17-24)21-10-6-4-7-11-21/h5,8-9,12-17,20-21,25H,4,6-7,10-11,18-19H2,1-3H3,(H,30,31)(H,32,33)/t20-,25+/m1/s1
InChIKeyLUCXOQJCFUDMSG-NLFFAJNJSA-N
MW527.75 g/mol
LogP6.48
Rot. Bonds11

About (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid

(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid (PubChem CID 87879082) has the molecular formula C29H37NO4S2 and a molecular weight of 527.75 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid
PubChem CID87879082
Molecular FormulaC29H37NO4S2
Molecular Weight527.75 g/mol
Exact Mass527.22
IUPAC Name(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)N[C@@H](CSC(C)(C)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C29H37NO4S2/c1-20(18-35-28(34)23-12-8-5-9-13-23)26(31)30-25(27(32)33)19-36-29(2,3)24-16-14-22(15-17-24)21-10-6-4-7-11-21/h5,8-9,12-17,20-21,25H,4,6-7,10-11,18-19H2,1-3H3,(H,30,31)(H,32,33)/t20-,25+/m1/s1
InChIKeyLUCXOQJCFUDMSG-NLFFAJNJSA-N
XLogP6.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid
CID 57185287
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-cyclohexylbenzamide
CID 52506120
1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88695614
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
2-(4-cyclohexylphenyl)-2-oxo-N-propan-2-ylacetamide
CID 94282738
N-(4-cyclohexylphenyl)benzamide
CID 10333838
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid
CID 58545798
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
1-cyclohexyl-4-(2-hydroperoxypropan-2-yl)benzene
CID 24843348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid (CID 87879082) is (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid is C[C@H](CSC(=O)c1ccccc1)C(=O)N[C@@H](CSC(C)(C)c1ccc(C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid?
The InChIKey is LUCXOQJCFUDMSG-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H37NO4S2/c1-20(18-35-28(34)23-12-8-5-9-13-23)26(31)30-25(27(32)33)19-36-29(2,3)24-16-14-22(15-17-24)21-10-6-4-7-11-21/h5,8-9,12-17,20-21,25H,4,6-7,10-11,18-19H2,1-3H3,(H,30,31)(H,32,33)/t20-,25+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid?
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid has a molecular weight of 527.75 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid is sourced from PubChem (CID 87879082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).