3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid

C14H18N2O4 — CID 59125594

IUPAC3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
SMILES[2H]NC(=O)C(C)Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9(13(15)19)8-10-2-4-11(5-3-10)14(20)16-7-6-12(17)18/h2-5,9H,6-8H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/i/hD
InChIKeyNTERQTXFBHHWTK-DYCDLGHISA-N
MW279.31 g/mol
LogP0.56
Rot. Bonds7

About 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 59125594) has the molecular formula C14H18N2O4 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID59125594
Molecular FormulaC14H18N2O4
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
SMILES[2H]NC(=O)C(C)Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9(13(15)19)8-10-2-4-11(5-3-10)14(20)16-7-6-12(17)18/h2-5,9H,6-8H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/i/hD
InChIKeyNTERQTXFBHHWTK-DYCDLGHISA-N
XLogP0.56
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032279
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67488997
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224596
3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
CID 28760119
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753
3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid
CID 119222954
(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid
CID 162957734
3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 152823886
3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid
CID 119223044

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid (CID 59125594) is 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid is [2H]NC(=O)C(C)Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is NTERQTXFBHHWTK-DYCDLGHISA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(13(15)19)8-10-2-4-11(5-3-10)14(20)16-7-6-12(17)18/h2-5,9H,6-8H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/i/hD.
What are the key properties of 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 279.31 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59125594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).