3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid

C12H16N2O3 — CID 61161445

IUPAC3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)CN)cc1
InChIInChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14(11(15)8-13)7-6-12(16)17/h2-5H,6-8,13H2,1H3,(H,16,17)
InChIKeyPVZHBGFRTJQDEJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.76
Rot. Bonds5

About 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid

3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid (PubChem CID 61161445) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
PubChem CID61161445
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)CN)cc1
InChIInChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14(11(15)8-13)7-6-12(16)17/h2-5H,6-8,13H2,1H3,(H,16,17)
InChIKeyPVZHBGFRTJQDEJ-UHFFFAOYSA-N
XLogP0.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
CID 115866973
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid
CID 61162416
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
CID 103018278
3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
CID 60844382

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid (CID 61161445) is 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)CN)cc1.
What is the InChIKey of 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid?
The InChIKey is PVZHBGFRTJQDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14(11(15)8-13)7-6-12(16)17/h2-5H,6-8,13H2,1H3,(H,16,17).
What are the key properties of 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid?
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 61161445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).