3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid

C12H16N2O3 — CID 61159316

IUPAC3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
SMILESCNCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-13-8-11(15)14-10(7-12(16)17)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyDMYKEHYREBYJAS-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.54
Rot. Bonds6

About 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid

3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 61159316) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
PubChem CID61159316
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
SMILESCNCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-13-8-11(15)14-10(7-12(16)17)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyDMYKEHYREBYJAS-UHFFFAOYSA-N
XLogP0.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]-3-phenylpropanamide
CID 142268155
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
3-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79281949
3-[[2-(cyclopropylmethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61157097
3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 43171871
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
N-(2,2-dimethyl-1-phenylpropyl)-2-(methylamino)acetamide
CID 43705369
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 43358425
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid (CID 61159316) is 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid is CNCC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is DMYKEHYREBYJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-8-11(15)14-10(7-12(16)17)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid?
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 61159316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).