(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid

C27H25NO8 — CID 41301846

IUPAC(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1
InChIInChI=1S/C27H25NO8/c1-16-6-4-8-18(14-16)26(32)35-22(24(29)28-20-10-12-21(34-3)13-11-20)23(25(30)31)36-27(33)19-9-5-7-17(2)15-19/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31)/t22-,23-/m0/s1
InChIKeyFPZAAPQIEQNJTN-GOTSBHOMSA-N
MW491.50 g/mol
LogP3.79
Rot. Bonds9

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

(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 41301846) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID41301846
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1
InChIInChI=1S/C27H25NO8/c1-16-6-4-8-18(14-16)26(32)35-22(24(29)28-20-10-12-21(34-3)13-11-20)23(25(30)31)36-27(33)19-9-5-7-17(2)15-19/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31)/t22-,23-/m0/s1
InChIKeyFPZAAPQIEQNJTN-GOTSBHOMSA-N
XLogP3.79
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380957
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
(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380567
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126391073
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
(2R,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380550
(2S,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380552
(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126393402

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 41301846) is (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is FPZAAPQIEQNJTN-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H25NO8/c1-16-6-4-8-18(14-16)26(32)35-22(24(29)28-20-10-12-21(34-3)13-11-20)23(25(30)31)36-27(33)19-9-5-7-17(2)15-19/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31)/t22-,23-/m0/s1.
What are the key properties of (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 491.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 41301846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).