(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid

C31H31N3O11 — CID 126382970

IUPAC(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C31H31N3O11/c1-17(2)26(35)32-21-13-11-18(12-14-21)27(36)33-34-28(37)24(44-30(40)19-7-5-9-22(15-19)42-3)25(29(38)39)45-31(41)20-8-6-10-23(16-20)43-4/h5-17,24-25H,1-4H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/t24-,25+/m1/s1
InChIKeyPAFCOMONQMBSAN-RPBOFIJWSA-N
MW621.60 g/mol
LogP2.60
Rot. Bonds12

About (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid

(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid (PubChem CID 126382970) has the molecular formula C31H31N3O11 and a molecular weight of 621.60 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
PubChem CID126382970
Molecular FormulaC31H31N3O11
Molecular Weight621.60 g/mol
Exact Mass621.20
IUPAC Name(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C31H31N3O11/c1-17(2)26(35)32-21-13-11-18(12-14-21)27(36)33-34-28(37)24(44-30(40)19-7-5-9-22(15-19)42-3)25(29(38)39)45-31(41)20-8-6-10-23(16-20)43-4/h5-17,24-25H,1-4H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/t24-,25+/m1/s1
InChIKeyPAFCOMONQMBSAN-RPBOFIJWSA-N
XLogP2.60
TPSA195.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.60
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126389609
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126391073
(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380567
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 126374896
(2R,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380550
(2S,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380552
methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate
CID 17175464
(2R,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid (CID 126382970) is (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid is COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1.
What is the InChIKey of (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid?
The InChIKey is PAFCOMONQMBSAN-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H31N3O11/c1-17(2)26(35)32-21-13-11-18(12-14-21)27(36)33-34-28(37)24(44-30(40)19-7-5-9-22(15-19)42-3)25(29(38)39)45-31(41)20-8-6-10-23(16-20)43-4/h5-17,24-25H,1-4H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/t24-,25+/m1/s1.
What are the key properties of (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid?
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 621.60 g/mol, XLogP of 2.60, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126382970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).