(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid

C22H20N2O4S2 — CID 54192764

IUPAC(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C(=O)c2nccs2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C22H20N2O4S2/c1-29-11-9-18(22(27)28)24-20(26)16-8-7-15(19(25)21-23-10-12-30-21)13-17(16)14-5-3-2-4-6-14/h2-8,10,12-13,18H,9,11H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1
InChIKeyPJRCABAKGZDJJL-SFHVURJKSA-N
MW440.55 g/mol
LogP3.98
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid (PubChem CID 54192764) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
PubChem CID54192764
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C(=O)c2nccs2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C22H20N2O4S2/c1-29-11-9-18(22(27)28)24-20(26)16-8-7-15(19(25)21-23-10-12-30-21)13-17(16)14-5-3-2-4-6-14/h2-8,10,12-13,18H,9,11H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1
InChIKeyPJRCABAKGZDJJL-SFHVURJKSA-N
XLogP3.98
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid with MolForge

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Related Compounds

N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide
CID 59953599
2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18474545
(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70300862
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[4-[(1-methylimidazole-2-carbonyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927098
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
CID 20640664
sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224914
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623232
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926794
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid (CID 54192764) is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc(C(=O)c2nccs2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid?
The InChIKey is PJRCABAKGZDJJL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-29-11-9-18(22(27)28)24-20(26)16-8-7-15(19(25)21-23-10-12-30-21)13-17(16)14-5-3-2-4-6-14/h2-8,10,12-13,18H,9,11H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid has a molecular weight of 440.55 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 54192764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).