3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C14H19ClN2O4 — CID 62852461

IUPAC3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C14H19ClN2O4/c1-4-17(8-9(2)13(18)19)14(20)16-11-7-10(15)5-6-12(11)21-3/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYDXQGUIBBVYIII-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.92
Rot. Bonds6

About 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62852461) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62852461
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C14H19ClN2O4/c1-4-17(8-9(2)13(18)19)14(20)16-11-7-10(15)5-6-12(11)21-3/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYDXQGUIBBVYIII-UHFFFAOYSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107622510
3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62827749
3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122004940
2-[butan-2-yl-[(5-chloro-2-methoxyphenyl)carbamoyl]amino]acetic acid
CID 61184960
3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914076
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
4-chloro-2-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61194941
N-(5-chloro-2-methoxyphenyl)-2-[2-(diethylamino)-2-oxoethyl]sulfanylacetamide
CID 112762838
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61013224
N-(5-chloro-2-methoxyphenyl)-N'-ethyl-N'-(2-hydroxyethyl)oxamide
CID 47336209
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 9029907
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62852461) is 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is YDXQGUIBBVYIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-17(8-9(2)13(18)19)14(20)16-11-7-10(15)5-6-12(11)21-3/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62852461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).