2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C25H28N2O5S2 — CID 67634954

IUPAC2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ncc(COCc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)s1
InChIInChI=1S/C25H28N2O5S2/c1-16-6-4-5-7-19(16)21-12-17(14-32-15-18-13-26-25(31-2)34-18)8-9-20(21)23(28)27-22(24(29)30)10-11-33-3/h4-9,12-13,22H,10-11,14-15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyPVDKNNWHRQKBRH-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.78
Rot. Bonds12

About 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67634954) has the molecular formula C25H28N2O5S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID67634954
Molecular FormulaC25H28N2O5S2
Molecular Weight500.64 g/mol
Exact Mass500.14
IUPAC Name2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ncc(COCc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)s1
InChIInChI=1S/C25H28N2O5S2/c1-16-6-4-5-7-19(16)21-12-17(14-32-15-18-13-26-25(31-2)34-18)8-9-20(21)23(28)27-22(24(29)30)10-11-33-3/h4-9,12-13,22H,10-11,14-15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyPVDKNNWHRQKBRH-UHFFFAOYSA-N
XLogP4.78
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281494
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281992
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
CID 70226529
CID 70226529
2-[[4-[(2-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014187
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 67634954) is 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COc1ncc(COCc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)s1.
What is the InChIKey of 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PVDKNNWHRQKBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S2/c1-16-6-4-5-7-19(16)21-12-17(14-32-15-18-13-26-25(31-2)34-18)8-9-20(21)23(28)27-22(24(29)30)10-11-33-3/h4-9,12-13,22H,10-11,14-15H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 500.64 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67634954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).