(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid

C30H29N3O9 — CID 126386174

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H29N3O9/c1-30(2,3)29(40)31-21-16-14-18(15-17-21)24(34)32-33-25(35)22(41-27(38)19-10-6-4-7-11-19)23(26(36)37)42-28(39)20-12-8-5-9-13-20/h4-17,22-23H,1-3H3,(H,31,40)(H,32,34)(H,33,35)(H,36,37)/t22-,23-/m0/s1
InChIKeyHKWVIYVBTZBQTF-GOTSBHOMSA-N
MW575.57 g/mol
LogP2.97
Rot. Bonds9

About (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid

(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid (PubChem CID 126386174) has the molecular formula C30H29N3O9 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
PubChem CID126386174
Molecular FormulaC30H29N3O9
Molecular Weight575.57 g/mol
Exact Mass575.19
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H29N3O9/c1-30(2,3)29(40)31-21-16-14-18(15-17-21)24(34)32-33-25(35)22(41-27(38)19-10-6-4-7-11-19)23(26(36)37)42-28(39)20-12-8-5-9-13-20/h4-17,22-23H,1-3H3,(H,31,40)(H,32,34)(H,33,35)(H,36,37)/t22-,23-/m0/s1
InChIKeyHKWVIYVBTZBQTF-GOTSBHOMSA-N
XLogP2.97
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 52.97
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

(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 126374896
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126383590
(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195
(2R,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126382970
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
N-[4-[(2,2-dimethylpropanoylamino)carbamoyl]phenyl]benzamide
CID 614192
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126379550
(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,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374921

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid (CID 126386174) is (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid is CC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid?
The InChIKey is HKWVIYVBTZBQTF-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H29N3O9/c1-30(2,3)29(40)31-21-16-14-18(15-17-21)24(34)32-33-25(35)22(41-27(38)19-10-6-4-7-11-19)23(26(36)37)42-28(39)20-12-8-5-9-13-20/h4-17,22-23H,1-3H3,(H,31,40)(H,32,34)(H,33,35)(H,36,37)/t22-,23-/m0/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid?
(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 575.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126386174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).