(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

C28H21NO7 — CID 41302053

IUPAC(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C28H21NO7/c30-25(29-22-17-9-15-18-10-7-8-16-21(18)22)23(35-27(33)19-11-3-1-4-12-19)24(26(31)32)36-28(34)20-13-5-2-6-14-20/h1-17,23-24H,(H,29,30)(H,31,32)/t23-,24+/m1/s1
InChIKeyFISMHZZNLSEUNA-RPWUZVMVSA-N
MW483.48 g/mol
LogP4.31
Rot. Bonds8

About (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (PubChem CID 41302053) has the molecular formula C28H21NO7 and a molecular weight of 483.48 g/mol. Its IUPAC name is (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
PubChem CID41302053
Molecular FormulaC28H21NO7
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Name(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C28H21NO7/c30-25(29-22-17-9-15-18-10-7-8-16-21(18)22)23(35-27(33)19-11-3-1-4-12-19)24(26(31)32)36-28(34)20-13-5-2-6-14-20/h1-17,23-24H,(H,29,30)(H,31,32)/t23-,24+/m1/s1
InChIKeyFISMHZZNLSEUNA-RPWUZVMVSA-N
XLogP4.31
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126382505
(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126393402
(2S,3R)-2,3-dibenzoyloxy-4-(2-fluoroanilino)-4-oxobutanoic acid
CID 41301415
(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126391670
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972044
(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126375042
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301556
(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126379432
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301283

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (CID 41302053) is (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The InChIKey is FISMHZZNLSEUNA-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H21NO7/c30-25(29-22-17-9-15-18-10-7-8-16-21(18)22)23(35-27(33)19-11-3-1-4-12-19)24(26(31)32)36-28(34)20-13-5-2-6-14-20/h1-17,23-24H,(H,29,30)(H,31,32)/t23-,24+/m1/s1.
What are the key properties of (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid has a molecular weight of 483.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 41302053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).