2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid

C14H18N2O6 — CID 122079365

IUPAC2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1C
InChIInChI=1S/C14H18N2O6/c1-8-6-9(4-5-10(8)11(17)22-3)16-13(20)15-7-14(2,21)12(18)19/h4-6,21H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyPBLRFXWSAZAXJA-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.74
Rot. Bonds5

About 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid

2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 122079365) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID122079365
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1C
InChIInChI=1S/C14H18N2O6/c1-8-6-9(4-5-10(8)11(17)22-3)16-13(20)15-7-14(2,21)12(18)19/h4-6,21H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyPBLRFXWSAZAXJA-UHFFFAOYSA-N
XLogP0.74
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-methyl-3-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122085546
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122084654
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077148
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
1-(2,2-dimethylpropyl)-3-(4-methoxy-3-methylphenyl)urea
CID 110774460
2-hydroxy-2-methyl-3-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 66174903
3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66178066
3-[(3-chloro-4-propoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077131

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid (CID 122079365) is 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid is COC(=O)c1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1C.
What is the InChIKey of 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is PBLRFXWSAZAXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-8-6-9(4-5-10(8)11(17)22-3)16-13(20)15-7-14(2,21)12(18)19/h4-6,21H,7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 310.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122079365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).