2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid

C17H24N2O4 — CID 120517155

IUPAC2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid
SMILESCNC(=O)c1cccc(CCC(=O)N(CC(=O)O)CC(C)C)c1
InChIInChI=1S/C17H24N2O4/c1-12(2)10-19(11-16(21)22)15(20)8-7-13-5-4-6-14(9-13)17(23)18-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyLHKGRACOXDWNHL-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.55
Rot. Bonds8

About 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid

2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 120517155) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid
PubChem CID120517155
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid
SMILESCNC(=O)c1cccc(CCC(=O)N(CC(=O)O)CC(C)C)c1
InChIInChI=1S/C17H24N2O4/c1-12(2)10-19(11-16(21)22)15(20)8-7-13-5-4-6-14(9-13)17(23)18-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyLHKGRACOXDWNHL-UHFFFAOYSA-N
XLogP1.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-[3-[3-(methylcarbamoyl)phenyl]propanoyl]amino]acetic acid
CID 120517535
3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190391
2-[3-(4-chlorophenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192835
2-[2-methylpropyl-[3-[4-(methylsulfamoyl)phenyl]propanoyl]amino]acetic acid
CID 119192719
3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189983
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 42702375
3-ethyl-N-methylbenzamide
CID 59115297
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
2-[[4-(3-fluorophenyl)-3-methylbutanoyl]-(2-methylpropyl)amino]acetic acid
CID 86814558
2-[2-methylpropyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 119192810

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid (CID 120517155) is 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid is CNC(=O)c1cccc(CCC(=O)N(CC(=O)O)CC(C)C)c1.
What is the InChIKey of 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is LHKGRACOXDWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(2)10-19(11-16(21)22)15(20)8-7-13-5-4-6-14(9-13)17(23)18-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid?
2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 120517155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).