(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C19H26O6 — CID 162119968

IUPAC(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](C[C@](C)(O)C(=O)O)O2
InChIInChI=1S/C19H26O6/c1-18(2,3)25-16(20)10-12-5-8-15-13(9-12)6-7-14(24-15)11-19(4,23)17(21)22/h5,8-9,14,23H,6-7,10-11H2,1-4H3,(H,21,22)/t14-,19+/m1/s1
InChIKeyHJZJPLMJYRYRIA-KUHUBIRLSA-N
MW350.41 g/mol
LogP2.49
Rot. Bonds5

About (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 162119968) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID162119968
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](C[C@](C)(O)C(=O)O)O2
InChIInChI=1S/C19H26O6/c1-18(2,3)25-16(20)10-12-5-8-15-13(9-12)6-7-14(24-15)11-19(4,23)17(21)22/h5,8-9,14,23H,6-7,10-11H2,1-4H3,(H,21,22)/t14-,19+/m1/s1
InChIKeyHJZJPLMJYRYRIA-KUHUBIRLSA-N
XLogP2.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
CID 149039355
tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate
CID 148861190
ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate
CID 20627933
tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060780
tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157194590
tert-butyl N-[2-(aminomethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 170916446
methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 159363969
2-[(2R)-6-methyl-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 147031963
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265
[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate
CID 19918517
tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate
CID 138524200
tert-butyl 2-(3H-inden-5-yl)acetate
CID 158672073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 162119968) is (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](C[C@](C)(O)C(=O)O)O2.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is HJZJPLMJYRYRIA-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H26O6/c1-18(2,3)25-16(20)10-12-5-8-15-13(9-12)6-7-14(24-15)11-19(4,23)17(21)22/h5,8-9,14,23H,6-7,10-11H2,1-4H3,(H,21,22)/t14-,19+/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 350.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 162119968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).