3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid

C14H20N2O3 — CID 54925476

IUPAC3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CC(C)C(N)=O)cc1
InChIInChI=1S/C14H20N2O3/c1-10-3-5-12(6-4-10)16(8-7-13(17)18)9-11(2)14(15)19/h3-6,11H,7-9H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyWRHAOEMBSKAJML-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.40
Rot. Bonds7

About 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid

3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid (PubChem CID 54925476) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
PubChem CID54925476
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CC(C)C(N)=O)cc1
InChIInChI=1S/C14H20N2O3/c1-10-3-5-12(6-4-10)16(8-7-13(17)18)9-11(2)14(15)19/h3-6,11H,7-9H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyWRHAOEMBSKAJML-UHFFFAOYSA-N
XLogP1.40
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid
CID 54926079
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid (CID 54925476) is 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)CC(C)C(N)=O)cc1.
What is the InChIKey of 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid?
The InChIKey is WRHAOEMBSKAJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-3-5-12(6-4-10)16(8-7-13(17)18)9-11(2)14(15)19/h3-6,11H,7-9H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid?
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 54925476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).