(2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid

C25H26N2O5S — CID 71292912

IUPAC(2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C25H26N2O5S/c1-15(2)12-19(24(29)30)27-23(28)22-14-26-25(33-22)31-18-9-11-21-17(13-18)8-10-20(32-21)16-6-4-3-5-7-16/h3-7,9,11,13-15,19-20H,8,10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyBQFPZCQQMRBSOO-PMACEKPBSA-N
MW466.56 g/mol
LogP5.23
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid (PubChem CID 71292912) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
PubChem CID71292912
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C25H26N2O5S/c1-15(2)12-19(24(29)30)27-23(28)22-14-26-25(33-22)31-18-9-11-21-17(13-18)8-10-20(32-21)16-6-4-3-5-7-16/h3-7,9,11,13-15,19-20H,8,10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyBQFPZCQQMRBSOO-PMACEKPBSA-N
XLogP5.23
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid (CID 71292912) is (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is BQFPZCQQMRBSOO-PMACEKPBSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-15(2)12-19(24(29)30)27-23(28)22-14-26-25(33-22)31-18-9-11-21-17(13-18)8-10-20(32-21)16-6-4-3-5-7-16/h3-7,9,11,13-15,19-20H,8,10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 466.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71292912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).