3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

C14H20N2O4 — CID 117450051

IUPAC3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C(N)CC(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-10-6-4-5-9(7-10)11(15)8-12(17)18/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyBYZLBAXEDFOTKK-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.51
Rot. Bonds4

About 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (PubChem CID 117450051) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
PubChem CID117450051
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C(N)CC(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-10-6-4-5-9(7-10)11(15)8-12(17)18/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyBYZLBAXEDFOTKK-UHFFFAOYSA-N
XLogP2.51
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate
CID 66511950
tert-butyl N-[3-(4-hydroxybutan-2-yl)phenyl]carbamate
CID 139349481
tert-butyl N-[3-[(2R)-4-hydroxybutan-2-yl]phenyl]carbamate
CID 139349721
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-(4-chloro-4-hydroxyiminobutan-2-yl)phenyl]carbamate
CID 139349679
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-[hydroxy-(4-methylphenyl)methyl]phenyl]carbamate
CID 155571892
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-[3-[(2R)-4-hydroxyiminobutan-2-yl]phenyl]carbamate
CID 150183967
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
CID 107239920

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (CID 117450051) is 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is CC(C)(C)OC(=O)Nc1cccc(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The InChIKey is BYZLBAXEDFOTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-10-6-4-5-9(7-10)11(15)8-12(17)18/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is sourced from PubChem (CID 117450051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).