(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid

C26H33NO4S2 — CID 57185287

IUPAC(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid
SMILESCC(SC[C@H](NC(=O)[C@H](C)CSC(=O)c1ccccc1)C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33NO4S2/c1-17(15-33-25(31)20-9-7-6-8-10-20)23(28)27-22(24(29)30)16-32-18(2)19-11-13-21(14-12-19)26(3,4)5/h6-14,17-18,22H,15-16H2,1-5H3,(H,27,28)(H,29,30)/t17-,18?,22+/m1/s1
InChIKeyYQSGIYDTZPFJOB-SLNGMPHYSA-N
MW487.69 g/mol
LogP5.56
Rot. Bonds10

About (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid

(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid (PubChem CID 57185287) has the molecular formula C26H33NO4S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid
PubChem CID57185287
Molecular FormulaC26H33NO4S2
Molecular Weight487.69 g/mol
Exact Mass487.19
IUPAC Name(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid
SMILESCC(SC[C@H](NC(=O)[C@H](C)CSC(=O)c1ccccc1)C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33NO4S2/c1-17(15-33-25(31)20-9-7-6-8-10-20)23(28)27-22(24(29)30)16-32-18(2)19-11-13-21(14-12-19)26(3,4)5/h6-14,17-18,22H,15-16H2,1-5H3,(H,27,28)(H,29,30)/t17-,18?,22+/m1/s1
InChIKeyYQSGIYDTZPFJOB-SLNGMPHYSA-N
XLogP5.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid
CID 87879082
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid
CID 88695667
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid
CID 87879064
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 152760802
3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
CID 18797757
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid
CID 18596168
2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
CID 13322382
(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
CID 54176724

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid (CID 57185287) is (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid is CC(SC[C@H](NC(=O)[C@H](C)CSC(=O)c1ccccc1)C(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid?
The InChIKey is YQSGIYDTZPFJOB-SLNGMPHYSA-N. The full InChI is InChI=1S/C26H33NO4S2/c1-17(15-33-25(31)20-9-7-6-8-10-20)23(28)27-22(24(29)30)16-32-18(2)19-11-13-21(14-12-19)26(3,4)5/h6-14,17-18,22H,15-16H2,1-5H3,(H,27,28)(H,29,30)/t17-,18?,22+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid?
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid has a molecular weight of 487.69 g/mol, XLogP of 5.56, 10 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-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 57185287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).