thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate

C23H23N3O6S — CID 59369733

IUPACthiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)cc1)OCc1cccs1
InChIInChI=1S/C23H23N3O6S/c27-18-9-5-15(6-10-18)12-20(22(29)26-31)25-21(28)17-7-3-16(4-8-17)13-24-23(30)32-14-19-2-1-11-33-19/h1-11,20,27,31H,12-14H2,(H,24,30)(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyUKRYJUIZSZSPGL-FQEVSTJZSA-N
MW469.52 g/mol
LogP2.73
Rot. Bonds9

About thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate

thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 59369733) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namethiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate
PubChem CID59369733
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Namethiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)cc1)OCc1cccs1
InChIInChI=1S/C23H23N3O6S/c27-18-9-5-15(6-10-18)12-20(22(29)26-31)25-21(28)17-7-3-16(4-8-17)13-24-23(30)32-14-19-2-1-11-33-19/h1-11,20,27,31H,12-14H2,(H,24,30)(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyUKRYJUIZSZSPGL-FQEVSTJZSA-N
XLogP2.73
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

[4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid
CID 87544453
methyl 2-[[4-[(thiophen-2-ylmethoxycarbonylamino)methyl]benzoyl]amino]acetate
CID 143406635
thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
CID 59369722
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
CID 119361616
2-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 78806113
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate (CID 59369733) is thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate is O=C(NCc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)cc1)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is UKRYJUIZSZSPGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O6S/c27-18-9-5-15(6-10-18)12-20(22(29)26-31)25-21(28)17-7-3-16(4-8-17)13-24-23(30)32-14-19-2-1-11-33-19/h1-11,20,27,31H,12-14H2,(H,24,30)(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate?
thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 469.52 g/mol, XLogP of 2.73, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59369733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).