(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid

C24H19NO7 — CID 41301449

IUPAC(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C24H19NO7/c26-21(25-18-14-8-3-9-15-18)19(31-23(29)16-10-4-1-5-11-16)20(22(27)28)32-24(30)17-12-6-2-7-13-17/h1-15,19-20H,(H,25,26)(H,27,28)/t19-,20-/m0/s1
InChIKeyUSWMOUXRLPPGTA-PMACEKPBSA-N
MW433.42 g/mol
LogP3.16
Rot. Bonds8

About (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid

(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid (PubChem CID 41301449) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
PubChem CID41301449
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Name(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C24H19NO7/c26-21(25-18-14-8-3-9-15-18)19(31-23(29)16-10-4-1-5-11-16)20(22(27)28)32-24(30)17-12-6-2-7-13-17/h1-15,19-20H,(H,25,26)(H,27,28)/t19-,20-/m0/s1
InChIKeyUSWMOUXRLPPGTA-PMACEKPBSA-N
XLogP3.16
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid
CID 41302237
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2S,3R)-2,3-dibenzoyloxy-4-(2-fluoroanilino)-4-oxobutanoic acid
CID 41301415
(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383497
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 41302053

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid (CID 41301449) is (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid?
The InChIKey is USWMOUXRLPPGTA-PMACEKPBSA-N. The full InChI is InChI=1S/C24H19NO7/c26-21(25-18-14-8-3-9-15-18)19(31-23(29)16-10-4-1-5-11-16)20(22(27)28)32-24(30)17-12-6-2-7-13-17/h1-15,19-20H,(H,25,26)(H,27,28)/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid?
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid has a molecular weight of 433.42 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid is sourced from PubChem (CID 41301449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).