(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid

C24H25N3O5S2 — CID 57201954

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NC(=O)OCc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C24H25N3O5S2/c1-15-5-3-4-6-18(15)20-11-16(26-24(31)32-13-17-12-25-14-34-17)7-8-19(20)22(28)27-21(23(29)30)9-10-33-2/h3-8,11-12,14,21H,9-10,13H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyKYQOFNAKEPVDME-NRFANRHFSA-N
MW499.61 g/mol
LogP4.80
Rot. Bonds10

About (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 57201954) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID57201954
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NC(=O)OCc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C24H25N3O5S2/c1-15-5-3-4-6-18(15)20-11-16(26-24(31)32-13-17-12-25-14-34-17)7-8-19(20)22(28)27-21(23(29)30)9-10-33-2/h3-8,11-12,14,21H,9-10,13H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyKYQOFNAKEPVDME-NRFANRHFSA-N
XLogP4.80
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281992
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
(2S)-2-[[4-[[2-butyl-N-(1,3-thiazol-5-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57122493
2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623795
2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649014
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91342603
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70151510
CID 70226529
CID 70226529
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 57201954) is (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(NC(=O)OCc2cncs2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KYQOFNAKEPVDME-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-15-5-3-4-6-18(15)20-11-16(26-24(31)32-13-17-12-25-14-34-17)7-8-19(20)22(28)27-21(23(29)30)9-10-33-2/h3-8,11-12,14,21H,9-10,13H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 499.61 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57201954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).