[4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid

C23H23N3O6S — CID 87544453

IUPAC[4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)NO)c1ccc(CN(Cc2cccs2)C(=O)O)cc1
InChIInChI=1S/C23H23N3O6S/c27-18-9-5-15(6-10-18)12-20(22(29)25-32)24-21(28)17-7-3-16(4-8-17)13-26(23(30)31)14-19-2-1-11-33-19/h1-11,20,27,32H,12-14H2,(H,24,28)(H,25,29)(H,30,31)
InChIKeyBCMNGHLJFHZTOU-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.98
Rot. Bonds9

About [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid

[4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid (PubChem CID 87544453) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid
PubChem CID87544453
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name[4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)NO)c1ccc(CN(Cc2cccs2)C(=O)O)cc1
InChIInChI=1S/C23H23N3O6S/c27-18-9-5-15(6-10-18)12-20(22(29)25-32)24-21(28)17-7-3-16(4-8-17)13-26(23(30)31)14-19-2-1-11-33-19/h1-11,20,27,32H,12-14H2,(H,24,28)(H,25,29)(H,30,31)
InChIKeyBCMNGHLJFHZTOU-UHFFFAOYSA-N
XLogP2.98
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

thiophen-2-ylmethyl N-[[4-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]carbamate
CID 59369733
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
[4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid
CID 87545623
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
4-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 86295165
4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 4173129
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid?
The IUPAC name of [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid (CID 87544453) is [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid.
What is the SMILES notation for [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid?
The canonical SMILES for [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)NO)c1ccc(CN(Cc2cccs2)C(=O)O)cc1.
What is the InChIKey of [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid?
The InChIKey is BCMNGHLJFHZTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c27-18-9-5-15(6-10-18)12-20(22(29)25-32)24-21(28)17-7-3-16(4-8-17)13-26(23(30)31)14-19-2-1-11-33-19/h1-11,20,27,32H,12-14H2,(H,24,28)(H,25,29)(H,30,31).
What are the key properties of [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid?
[4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid has a molecular weight of 469.52 g/mol, XLogP of 2.98, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid is sourced from PubChem (CID 87544453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).