2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid

C12H14N2O6 — CID 107736952

IUPAC2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid
SMILESCN(C(=O)NC(CC(=O)O)C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H14N2O6/c1-14(7-2-4-8(15)5-3-7)12(20)13-9(11(18)19)6-10(16)17/h2-5,9,15H,6H2,1H3,(H,13,20)(H,16,17)(H,18,19)
InChIKeyZSBNSYAUTSAPRY-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.47
Rot. Bonds5

About 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid

2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid (PubChem CID 107736952) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid
PubChem CID107736952
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid
SMILESCN(C(=O)NC(CC(=O)O)C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H14N2O6/c1-14(7-2-4-8(15)5-3-7)12(20)13-9(11(18)19)6-10(16)17/h2-5,9,15H,6H2,1H3,(H,13,20)(H,16,17)(H,18,19)
InChIKeyZSBNSYAUTSAPRY-UHFFFAOYSA-N
XLogP0.47
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827366
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 81083727
1-(4-hydroxyphenyl)-1,3-dimethylurea
CID 115281222
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
2-[(4-hydroxyphenyl)methylamino]butanedioic acid
CID 82364273
(2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61196068
2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
CID 61187226
3-hydroxy-N-(4-hydroxyphenyl)-N,2-dimethylpropanamide
CID 134339239

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid?
The IUPAC name of 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid (CID 107736952) is 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid is CN(C(=O)NC(CC(=O)O)C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid?
The InChIKey is ZSBNSYAUTSAPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-14(7-2-4-8(15)5-3-7)12(20)13-9(11(18)19)6-10(16)17/h2-5,9,15H,6H2,1H3,(H,13,20)(H,16,17)(H,18,19).
What are the key properties of 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid?
2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid has a molecular weight of 282.25 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid is sourced from PubChem (CID 107736952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).