(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid

C23H24N4O5S — CID 67353565

IUPAC(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
SMILESCSc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1
InChIInChI=1S/C23H24N4O5S/c1-13(2)20(22(29)30)26-21(28)19-12-18(27-32-19)14-4-6-15(7-5-14)24-23(31)25-16-8-10-17(33-3)11-9-16/h4-13,20H,1-3H3,(H,26,28)(H,29,30)(H2,24,25,31)/t20-/m0/s1
InChIKeyRRZUJSAFCPJTGE-FQEVSTJZSA-N
MW468.54 g/mol
LogP4.55
Rot. Bonds8

About (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid (PubChem CID 67353565) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
PubChem CID67353565
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
SMILESCSc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1
InChIInChI=1S/C23H24N4O5S/c1-13(2)20(22(29)30)26-21(28)19-12-18(27-32-19)14-4-6-15(7-5-14)24-23(31)25-16-8-10-17(33-3)11-9-16/h4-13,20H,1-3H3,(H,26,28)(H,29,30)(H2,24,25,31)/t20-/m0/s1
InChIKeyRRZUJSAFCPJTGE-FQEVSTJZSA-N
XLogP4.55
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic 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

3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353222
(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353681
3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353464
(2S)-3-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 61137160
methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
2-[[3-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353447
(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67352769
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 66572309
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid (CID 67353565) is (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid is CSc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The InChIKey is RRZUJSAFCPJTGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-13(2)20(22(29)30)26-21(28)19-12-18(27-32-19)14-4-6-15(7-5-14)24-23(31)25-16-8-10-17(33-3)11-9-16/h4-13,20H,1-3H3,(H,26,28)(H,29,30)(H2,24,25,31)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid has a molecular weight of 468.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67353565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).