3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid

C13H18N2O3 — CID 60838715

IUPAC3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(C)C(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)15(8-7-12(16)17)10(2)13(14)18/h3-6,10H,7-8H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyUHLYIQRDMWMAPA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.15
Rot. Bonds6

About 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid

3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid (PubChem CID 60838715) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
PubChem CID60838715
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(C)C(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)15(8-7-12(16)17)10(2)13(14)18/h3-6,10H,7-8H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyUHLYIQRDMWMAPA-UHFFFAOYSA-N
XLogP1.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.15
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-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
3-(4-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059736
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
2-(4-amino-N-propylanilino)propanamide
CID 63233906
3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid
CID 65059451
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
(2S)-2-(N-octylanilino)propanamide
CID 138373855
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717

Frequently Asked Questions

What is the IUPAC name of 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid (CID 60838715) is 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C(C)C(N)=O)cc1.
What is the InChIKey of 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid?
The InChIKey is UHLYIQRDMWMAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)15(8-7-12(16)17)10(2)13(14)18/h3-6,10H,7-8H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid?
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 60838715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).