(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid

C26H19Cl2NO9 — CID 126384546

IUPAC(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C26H19Cl2NO9/c1-36-24(33)16-10-4-7-13-19(16)29-22(30)20(37-25(34)14-8-2-5-11-17(14)27)21(23(31)32)38-26(35)15-9-3-6-12-18(15)28/h2-13,20-21H,1H3,(H,29,30)(H,31,32)/t20-,21+/m1/s1
InChIKeyDHSRVLZQGDDEQB-RTWAWAEBSA-N
MW560.34 g/mol
LogP4.25
Rot. Bonds9

About (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid

(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid (PubChem CID 126384546) has the molecular formula C26H19Cl2NO9 and a molecular weight of 560.34 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
PubChem CID126384546
Molecular FormulaC26H19Cl2NO9
Molecular Weight560.34 g/mol
Exact Mass559.04
IUPAC Name(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C26H19Cl2NO9/c1-36-24(33)16-10-4-7-13-19(16)29-22(30)20(37-25(34)14-8-2-5-11-17(14)27)21(23(31)32)38-26(35)15-9-3-6-12-18(15)28/h2-13,20-21H,1H3,(H,29,30)(H,31,32)/t20-,21+/m1/s1
InChIKeyDHSRVLZQGDDEQB-RTWAWAEBSA-N
XLogP4.25
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.34
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126387388
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methylanilino)-4-oxobutanoic acid
CID 126387815
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126385975
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 126392866
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
CID 126387433
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126386642
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-iodoanilino)-4-oxobutanoic acid
CID 126385192
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 126388708
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid (CID 126384546) is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid is COC(=O)c1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid?
The InChIKey is DHSRVLZQGDDEQB-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H19Cl2NO9/c1-36-24(33)16-10-4-7-13-19(16)29-22(30)20(37-25(34)14-8-2-5-11-17(14)27)21(23(31)32)38-26(35)15-9-3-6-12-18(15)28/h2-13,20-21H,1H3,(H,29,30)(H,31,32)/t20-,21+/m1/s1.
What are the key properties of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid?
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid has a molecular weight of 560.34 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126384546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).