2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid

C12H16N2O3 — CID 60839570

IUPAC2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CCC(N)=O)CC(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14(8-12(16)17)7-6-11(13)15/h2-5H,6-8H2,1H3,(H2,13,15)(H,16,17)
InChIKeyVGRIRXVRSMNJCW-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.76
Rot. Bonds6

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

2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid (PubChem CID 60839570) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
PubChem CID60839570
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CCC(N)=O)CC(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14(8-12(16)17)7-6-11(13)15/h2-5H,6-8H2,1H3,(H2,13,15)(H,16,17)
InChIKeyVGRIRXVRSMNJCW-UHFFFAOYSA-N
XLogP0.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
CID 63654241
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-(N-acetyl-4-methylanilino)propanamide
CID 21238865
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
CID 60839400
2-[4-methyl-N-(2-pyridin-4-ylethyl)anilino]acetic acid
CID 60891884
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
CID 60884016
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid (CID 60839570) is 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid is Cc1ccc(N(CCC(N)=O)CC(=O)O)cc1.
What is the InChIKey of 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid?
The InChIKey is VGRIRXVRSMNJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14(8-12(16)17)7-6-11(13)15/h2-5H,6-8H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid?
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid is sourced from PubChem (CID 60839570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).