(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid

C26H23NO8 — CID 41301860

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C26H23NO8/c1-33-20-15-9-8-14-19(20)16-27-23(28)21(34-25(31)17-10-4-2-5-11-17)22(24(29)30)35-26(32)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3,(H,27,28)(H,29,30)/t21-,22-/m1/s1
InChIKeySBVUKBAALQBTPD-FGZHOGPDSA-N
MW477.47 g/mol
LogP2.85
Rot. Bonds10

About (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid

(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 41301860) has the molecular formula C26H23NO8 and a molecular weight of 477.47 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
PubChem CID41301860
Molecular FormulaC26H23NO8
Molecular Weight477.47 g/mol
Exact Mass477.14
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C26H23NO8/c1-33-20-15-9-8-14-19(20)16-27-23(28)21(34-25(31)17-10-4-2-5-11-17)22(24(29)30)35-26(32)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3,(H,27,28)(H,29,30)/t21-,22-/m1/s1
InChIKeySBVUKBAALQBTPD-FGZHOGPDSA-N
XLogP2.85
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380931
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 126384586
2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 3413465
N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 18159105
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382807
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate
CID 55416952
N-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 9246368
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 41301905

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid (CID 41301860) is (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid is COc1ccccc1CNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is SBVUKBAALQBTPD-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H23NO8/c1-33-20-15-9-8-14-19(20)16-27-23(28)21(34-25(31)17-10-4-2-5-11-17)22(24(29)30)35-26(32)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3,(H,27,28)(H,29,30)/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 477.47 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 41301860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).