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

C24H24N2O5S — CID 71292861

IUPAC(2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C24H24N2O5S/c1-14(2)21(23(28)29)26-22(27)20-13-25-24(32-20)30-17-9-11-19-16(12-17)8-10-18(31-19)15-6-4-3-5-7-15/h3-7,9,11-14,18,21H,8,10H2,1-2H3,(H,26,27)(H,28,29)/t18-,21-/m0/s1
InChIKeyGZAZISRRIHQVPL-RXVVDRJESA-N
MW452.53 g/mol
LogP4.84
Rot. Bonds7

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

(2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid (PubChem CID 71292861) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid
PubChem CID71292861
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C24H24N2O5S/c1-14(2)21(23(28)29)26-22(27)20-13-25-24(32-20)30-17-9-11-19-16(12-17)8-10-18(31-19)15-6-4-3-5-7-15/h3-7,9,11-14,18,21H,8,10H2,1-2H3,(H,26,27)(H,28,29)/t18-,21-/m0/s1
InChIKeyGZAZISRRIHQVPL-RXVVDRJESA-N
XLogP4.84
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid (CID 71292861) is (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The InChIKey is GZAZISRRIHQVPL-RXVVDRJESA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-14(2)21(23(28)29)26-22(27)20-13-25-24(32-20)30-17-9-11-19-16(12-17)8-10-18(31-19)15-6-4-3-5-7-15/h3-7,9,11-14,18,21H,8,10H2,1-2H3,(H,26,27)(H,28,29)/t18-,21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid has a molecular weight of 452.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 71292861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).