(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

C28H27NO8 — CID 126380931

IUPAC(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccccc1CNC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C28H27NO8/c1-17-8-12-19(13-9-17)27(33)36-23(25(30)29-16-21-6-4-5-7-22(21)35-3)24(26(31)32)37-28(34)20-14-10-18(2)11-15-20/h4-15,23-24H,16H2,1-3H3,(H,29,30)(H,31,32)/t23-,24+/m1/s1
InChIKeyAANLQVZIMKIKDO-RPWUZVMVSA-N
MW505.52 g/mol
LogP3.46
Rot. Bonds10

About (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126380931) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126380931
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Name(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccccc1CNC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C28H27NO8/c1-17-8-12-19(13-9-17)27(33)36-23(25(30)29-16-21-6-4-5-7-22(21)35-3)24(26(31)32)37-28(34)20-14-10-18(2)11-15-20/h4-15,23-24H,16H2,1-3H3,(H,29,30)(H,31,32)/t23-,24+/m1/s1
InChIKeyAANLQVZIMKIKDO-RPWUZVMVSA-N
XLogP3.46
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 41301860
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 126384586
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 41301905
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801412
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126381769
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382807
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301283
(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382064
(2S,3R)-4-(2-iodoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385885
N-[(2-methoxyphenyl)methyl]-2-(4-methylphenoxy)butanamide
CID 53286332

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126380931) is (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is COc1ccccc1CNC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is AANLQVZIMKIKDO-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H27NO8/c1-17-8-12-19(13-9-17)27(33)36-23(25(30)29-16-21-6-4-5-7-22(21)35-3)24(26(31)32)37-28(34)20-14-10-18(2)11-15-20/h4-15,23-24H,16H2,1-3H3,(H,29,30)(H,31,32)/t23-,24+/m1/s1.
What are the key properties of (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 505.52 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126380931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).