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

C27H21Cl2NO9 — CID 126386330

IUPAC(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)c1
InChIInChI=1S/C27H21Cl2NO9/c1-2-37-25(34)15-8-7-9-16(14-15)30-23(31)21(38-26(35)17-10-3-5-12-19(17)28)22(24(32)33)39-27(36)18-11-4-6-13-20(18)29/h3-14,21-22H,2H2,1H3,(H,30,31)(H,32,33)/t21-,22-/m1/s1
InChIKeyJKEKTMNNGFVEIG-FGZHOGPDSA-N
MW574.37 g/mol
LogP4.64
Rot. Bonds10

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

(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid (PubChem CID 126386330) has the molecular formula C27H21Cl2NO9 and a molecular weight of 574.37 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
PubChem CID126386330
Molecular FormulaC27H21Cl2NO9
Molecular Weight574.37 g/mol
Exact Mass573.06
IUPAC Name(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)c1
InChIInChI=1S/C27H21Cl2NO9/c1-2-37-25(34)15-8-7-9-16(14-15)30-23(31)21(38-26(35)17-10-3-5-12-19(17)28)22(24(32)33)39-27(36)18-11-4-6-13-20(18)29/h3-14,21-22H,2H2,1H3,(H,30,31)(H,32,33)/t21-,22-/m1/s1
InChIKeyJKEKTMNNGFVEIG-FGZHOGPDSA-N
XLogP4.64
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.37
LogP ≤ 54.64
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

(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382616
(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126382869
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 3272720
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 126392866

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid (CID 126386330) is (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid is CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)c1.
What is the InChIKey of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid?
The InChIKey is JKEKTMNNGFVEIG-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H21Cl2NO9/c1-2-37-25(34)15-8-7-9-16(14-15)30-23(31)21(38-26(35)17-10-3-5-12-19(17)28)22(24(32)33)39-27(36)18-11-4-6-13-20(18)29/h3-14,21-22H,2H2,1H3,(H,30,31)(H,32,33)/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid?
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid has a molecular weight of 574.37 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126386330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).