(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid

C26H24N2O7 — CID 41301905

IUPAC(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)NCc2ccccn2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O7/c1-16-6-10-18(11-7-16)25(32)34-21(23(29)28-15-20-5-3-4-14-27-20)22(24(30)31)35-26(33)19-12-8-17(2)9-13-19/h3-14,21-22H,15H2,1-2H3,(H,28,29)(H,30,31)/t21-,22+/m0/s1
InChIKeyFSQXFFWZISBWEX-FCHUYYIVSA-N
MW476.49 g/mol
LogP2.85
Rot. Bonds9

About (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid

(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid (PubChem CID 41301905) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
PubChem CID41301905
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)NCc2ccccn2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O7/c1-16-6-10-18(11-7-16)25(32)34-21(23(29)28-15-20-5-3-4-14-27-20)22(24(30)31)35-26(33)19-12-8-17(2)9-13-19/h3-14,21-22H,15H2,1-2H3,(H,28,29)(H,30,31)/t21-,22+/m0/s1
InChIKeyFSQXFFWZISBWEX-FCHUYYIVSA-N
XLogP2.85
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 41302288
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 126386032
(2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374706
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 41301860
1-(4-methylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101225
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273
(2R,3R)-4-(2-bromoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126392911
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 126384586
1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 94270980
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The IUPAC name of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid (CID 41301905) is (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid.
What is the SMILES notation for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The canonical SMILES for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid is Cc1ccc(C(=O)O[C@H](C(=O)NCc2ccccn2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The InChIKey is FSQXFFWZISBWEX-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-16-6-10-18(11-7-16)25(32)34-21(23(29)28-15-20-5-3-4-14-27-20)22(24(30)31)35-26(33)19-12-8-17(2)9-13-19/h3-14,21-22H,15H2,1-2H3,(H,28,29)(H,30,31)/t21-,22+/m0/s1.
What are the key properties of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid has a molecular weight of 476.49 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 41301905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).