4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate

C22H34O4 — CID 161322708

IUPAC4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate
SMILESCc1ccccc1[C@H](C)[C@@H](C)OC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H34O4/c1-14(2)19(13-20(23)26-22(6,7)8)21(24)25-17(5)16(4)18-12-10-9-11-15(18)3/h9-12,14,16-17,19H,13H2,1-8H3/t16-,17-,19+/m1/s1
InChIKeyVKIXDDSYFAWPGX-LMMKCTJWSA-N
MW362.51 g/mol
LogP5.03
Rot. Bonds7

About 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate

4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate (PubChem CID 161322708) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate
PubChem CID161322708
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate
SMILESCc1ccccc1[C@H](C)[C@@H](C)OC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H34O4/c1-14(2)19(13-20(23)26-22(6,7)8)21(24)25-17(5)16(4)18-12-10-9-11-15(18)3/h9-12,14,16-17,19H,13H2,1-8H3/t16-,17-,19+/m1/s1
InChIKeyVKIXDDSYFAWPGX-LMMKCTJWSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473149
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate
CID 147533185
tert-butyl 2-[1-(2-methylphenyl)ethylamino]acetate
CID 60679878
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
3-amino-4-(2-methylphenyl)pentanoic acid
CID 69407204

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate (CID 161322708) is 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate is Cc1ccccc1[C@H](C)[C@@H](C)OC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate?
The InChIKey is VKIXDDSYFAWPGX-LMMKCTJWSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(2)19(13-20(23)26-22(6,7)8)21(24)25-17(5)16(4)18-12-10-9-11-15(18)3/h9-12,14,16-17,19H,13H2,1-8H3/t16-,17-,19+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate?
4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate is sourced from PubChem (CID 161322708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).