3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

C14H20N2O4 — CID 63118555

IUPAC3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16(9-8-12(17)18)11-7-5-4-6-10(11)15/h4-7H,8-9,15H2,1-3H3,(H,17,18)
InChIKeyFRFDFOZZEMHKMO-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.48
Rot. Bonds4

About 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (PubChem CID 63118555) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
PubChem CID63118555
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16(9-8-12(17)18)11-7-5-4-6-10(11)15/h4-7H,8-9,15H2,1-3H3,(H,17,18)
InChIKeyFRFDFOZZEMHKMO-UHFFFAOYSA-N
XLogP2.48
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid
CID 103017880
3-[2-amino-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 115942878
3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
CID 114873529
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
tert-butyl N-(2-iodophenyl)-N-propylcarbamate
CID 165178423
N-(2-aminophenyl)-N-propylbutanamide
CID 63230657
tert-butyl N-[2-(aminomethyl)phenyl]-N-ethylcarbamate
CID 70071054
2-methylpropyl N-(2-aminophenyl)-N-propylcarbamate
CID 55173815
ethyl N-(2-aminophenyl)-N-[2-(dimethylamino)ethyl]carbamate
CID 19811357
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid
CID 65215877
tert-butyl N-[2-(1-aminocyclopropyl)ethyl]-N-(2-methylphenyl)carbamate
CID 84814898

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The IUPAC name of 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (CID 63118555) is 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is CC(C)(C)OC(=O)N(CCC(=O)O)c1ccccc1N.
What is the InChIKey of 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The InChIKey is FRFDFOZZEMHKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16(9-8-12(17)18)11-7-5-4-6-10(11)15/h4-7H,8-9,15H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is sourced from PubChem (CID 63118555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).