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

C26H21Cl2NO7 — CID 126392547

IUPAC(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
SMILESCCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H21Cl2NO7/c1-2-15-5-3-4-6-20(15)29-23(30)21(35-25(33)16-7-11-18(27)12-8-16)22(24(31)32)36-26(34)17-9-13-19(28)14-10-17/h3-14,21-22H,2H2,1H3,(H,29,30)(H,31,32)/t21-,22+/m1/s1
InChIKeySQZIPEZGDJPUQZ-YADHBBJMSA-N
MW530.36 g/mol
LogP5.03
Rot. Bonds9

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

(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid (PubChem CID 126392547) has the molecular formula C26H21Cl2NO7 and a molecular weight of 530.36 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
PubChem CID126392547
Molecular FormulaC26H21Cl2NO7
Molecular Weight530.36 g/mol
Exact Mass529.07
IUPAC Name(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
SMILESCCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H21Cl2NO7/c1-2-15-5-3-4-6-20(15)29-23(30)21(35-25(33)16-7-11-18(27)12-8-16)22(24(31)32)36-26(34)17-9-13-19(28)14-10-17/h3-14,21-22H,2H2,1H3,(H,29,30)(H,31,32)/t21-,22+/m1/s1
InChIKeySQZIPEZGDJPUQZ-YADHBBJMSA-N
XLogP5.03
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.36
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126382505
(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126379432
(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
(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126389076
(2S,3R)-2,3-dibenzoyloxy-4-(2-fluoroanilino)-4-oxobutanoic acid
CID 41301415
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301283
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 126384586
(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 41302053
(2R,3R)-4-(2-bromoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126392911
(2S,3R)-4-(2-iodoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385885
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid (CID 126392547) is (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid is CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid?
The InChIKey is SQZIPEZGDJPUQZ-YADHBBJMSA-N. The full InChI is InChI=1S/C26H21Cl2NO7/c1-2-15-5-3-4-6-20(15)29-23(30)21(35-25(33)16-7-11-18(27)12-8-16)22(24(31)32)36-26(34)17-9-13-19(28)14-10-17/h3-14,21-22H,2H2,1H3,(H,29,30)(H,31,32)/t21-,22+/m1/s1.
What are the key properties of (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid?
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid has a molecular weight of 530.36 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126392547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).