(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid

C28H28N2O7 — CID 126380957

IUPAC(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1
InChIInChI=1S/C28H28N2O7/c1-17-7-5-9-19(15-17)27(34)36-23(25(31)29-21-11-13-22(14-12-21)30(3)4)24(26(32)33)37-28(35)20-10-6-8-18(2)16-20/h5-16,23-24H,1-4H3,(H,29,31)(H,32,33)/t23-,24+/m0/s1
InChIKeyAIFAAKAFTAFBOC-BJKOFHAPSA-N
MW504.54 g/mol
LogP3.84
Rot. Bonds9

About (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid

(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126380957) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126380957
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Name(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1
InChIInChI=1S/C28H28N2O7/c1-17-7-5-9-19(15-17)27(34)36-23(25(31)29-21-11-13-22(14-12-21)30(3)4)24(26(32)33)37-28(35)20-10-6-8-18(2)16-20/h5-16,23-24H,1-4H3,(H,29,31)(H,32,33)/t23-,24+/m0/s1
InChIKeyAIFAAKAFTAFBOC-BJKOFHAPSA-N
XLogP3.84
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126391073
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(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,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917
(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126393402
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126380957) is (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1.
What is the InChIKey of (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is AIFAAKAFTAFBOC-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-17-7-5-9-19(15-17)27(34)36-23(25(31)29-21-11-13-22(14-12-21)30(3)4)24(26(32)33)37-28(35)20-10-6-8-18(2)16-20/h5-16,23-24H,1-4H3,(H,29,31)(H,32,33)/t23-,24+/m0/s1.
What are the key properties of (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 504.54 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126380957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).