(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid

C24H20N2O7 — CID 41302288

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)NCc1ccccn1)c1ccccc1
InChIInChI=1S/C24H20N2O7/c27-21(26-15-18-13-7-8-14-25-18)19(32-23(30)16-9-3-1-4-10-16)20(22(28)29)33-24(31)17-11-5-2-6-12-17/h1-14,19-20H,15H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyQWMTYAMJYIDTKU-PMACEKPBSA-N
MW448.43 g/mol
LogP2.23
Rot. Bonds9

About (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid

(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid (PubChem CID 41302288) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
PubChem CID41302288
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)NCc1ccccn1)c1ccccc1
InChIInChI=1S/C24H20N2O7/c27-21(26-15-18-13-7-8-14-25-18)19(32-23(30)16-9-3-1-4-10-16)20(22(28)29)33-24(31)17-11-5-2-6-12-17/h1-14,19-20H,15H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyQWMTYAMJYIDTKU-PMACEKPBSA-N
XLogP2.23
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 41301905
(2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374706
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 126386032
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 41301860
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
3-oxo-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 102234841
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
2-amino-N-(pyridin-2-ylmethyl)butanediamide
CID 60847401
2-phenyl-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 110410528
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid (CID 41302288) is (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)NCc1ccccn1)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The InChIKey is QWMTYAMJYIDTKU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H20N2O7/c27-21(26-15-18-13-7-8-14-25-18)19(32-23(30)16-9-3-1-4-10-16)20(22(28)29)33-24(31)17-11-5-2-6-12-17/h1-14,19-20H,15H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid has a molecular weight of 448.43 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 41302288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).