[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

C22H24N2O7 — CID 23807614

IUPAC[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](C)/C=C/C(=O)NO)cc1O
InChIInChI=1S/C22H24N2O7/c1-13(4-11-20(27)24-29)21(16-7-10-19(30-3)18(26)12-16)31-22(28)23-17-8-5-15(6-9-17)14(2)25/h4-13,21,26,29H,1-3H3,(H,23,28)(H,24,27)/b11-4+/t13-,21-/m0/s1
InChIKeyQKVHQXAHGRDQRV-PKUAUUMMSA-N
MW428.44 g/mol
LogP3.59
Rot. Bonds8

About [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23807614) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
PubChem CID23807614
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](C)/C=C/C(=O)NO)cc1O
InChIInChI=1S/C22H24N2O7/c1-13(4-11-20(27)24-29)21(16-7-10-19(30-3)18(26)12-16)31-22(28)23-17-8-5-15(6-9-17)14(2)25/h4-13,21,26,29H,1-3H3,(H,23,28)(H,24,27)/b11-4+/t13-,21-/m0/s1
InChIKeyQKVHQXAHGRDQRV-PKUAUUMMSA-N
XLogP3.59
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,1R,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585
[(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23749536
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23778876
[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23976344
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23864857
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
[(1R,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23863411
[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23749936
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23807625

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23807614) is [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is COc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](C)/C=C/C(=O)NO)cc1O.
What is the InChIKey of [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The InChIKey is QKVHQXAHGRDQRV-PKUAUUMMSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-13(4-11-20(27)24-29)21(16-7-10-19(30-3)18(26)12-16)31-22(28)23-17-8-5-15(6-9-17)14(2)25/h4-13,21,26,29H,1-3H3,(H,23,28)(H,24,27)/b11-4+/t13-,21-/m0/s1.
What are the key properties of [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 428.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23807614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).