(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid

C28H23Cl2N3O9 — CID 126379550

IUPAC(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C28H23Cl2N3O9/c1-2-21(34)31-16-13-11-15(12-14-16)24(35)32-33-25(36)22(41-27(39)17-7-3-5-9-19(17)29)23(26(37)38)42-28(40)18-8-4-6-10-20(18)30/h3-14,22-23H,2H2,1H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)/t22-,23+/m1/s1
InChIKeyCEFDVIOMQSPONL-PKTZIBPZSA-N
MW616.41 g/mol
LogP3.64
Rot. Bonds10

About (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid

(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid (PubChem CID 126379550) has the molecular formula C28H23Cl2N3O9 and a molecular weight of 616.41 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
PubChem CID126379550
Molecular FormulaC28H23Cl2N3O9
Molecular Weight616.41 g/mol
Exact Mass615.08
IUPAC Name(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C28H23Cl2N3O9/c1-2-21(34)31-16-13-11-15(12-14-16)24(35)32-33-25(36)22(41-27(39)17-7-3-5-9-19(17)29)23(26(37)38)42-28(40)18-8-4-6-10-20(18)30/h3-14,22-23H,2H2,1H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)/t22-,23+/m1/s1
InChIKeyCEFDVIOMQSPONL-PKTZIBPZSA-N
XLogP3.64
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.41
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384927
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384929
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 126386167
(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 126374896
(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-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126385689
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126385691
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 126392866
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 126388708
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-iodoanilino)-4-oxobutanoic acid
CID 126385192
(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126386174

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid?
The IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid (CID 126379550) is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid.
What is the SMILES notation for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid?
The canonical SMILES for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid is CCC(=O)Nc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid?
The InChIKey is CEFDVIOMQSPONL-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H23Cl2N3O9/c1-2-21(34)31-16-13-11-15(12-14-16)24(35)32-33-25(36)22(41-27(39)17-7-3-5-9-19(17)29)23(26(37)38)42-28(40)18-8-4-6-10-20(18)30/h3-14,22-23H,2H2,1H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)/t22-,23+/m1/s1.
What are the key properties of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid?
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid has a molecular weight of 616.41 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 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-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid is sourced from PubChem (CID 126379550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).