(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C27H18F6N2O10 — CID 126384262

IUPAC(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C27H18F6N2O10/c1-43-19-9-8-17(35(41)42)12-18(19)34-22(36)20(44-24(39)13-4-2-6-15(10-13)26(28,29)30)21(23(37)38)45-25(40)14-5-3-7-16(11-14)27(31,32)33/h2-12,20-21H,1H3,(H,34,36)(H,37,38)/t20-,21-/m0/s1
InChIKeyZMLWVUSUOGMFAF-SFTDATJTSA-N
MW644.43 g/mol
LogP5.12
Rot. Bonds10

About (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126384262) has the molecular formula C27H18F6N2O10 and a molecular weight of 644.43 g/mol. Its IUPAC name is (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
PubChem CID126384262
Molecular FormulaC27H18F6N2O10
Molecular Weight644.43 g/mol
Exact Mass644.09
IUPAC Name(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C27H18F6N2O10/c1-43-19-9-8-17(35(41)42)12-18(19)34-22(36)20(44-24(39)13-4-2-6-15(10-13)26(28,29)30)21(23(37)38)45-25(40)14-5-3-7-16(11-14)27(31,32)33/h2-12,20-21H,1H3,(H,34,36)(H,37,38)/t20-,21-/m0/s1
InChIKeyZMLWVUSUOGMFAF-SFTDATJTSA-N
XLogP5.12
TPSA171.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.43
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126386270
(2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126379851
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387782
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387785
(2S,3R)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385161
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126386642
(2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126382531
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927
(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126382528
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7965057
3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2437201

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The IUPAC name of (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126384262) is (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.
What is the SMILES notation for (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The canonical SMILES for (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The InChIKey is ZMLWVUSUOGMFAF-SFTDATJTSA-N. The full InChI is InChI=1S/C27H18F6N2O10/c1-43-19-9-8-17(35(41)42)12-18(19)34-22(36)20(44-24(39)13-4-2-6-15(10-13)26(28,29)30)21(23(37)38)45-25(40)14-5-3-7-16(11-14)27(31,32)33/h2-12,20-21H,1H3,(H,34,36)(H,37,38)/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 644.43 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126384262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).