(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H21FN2O5 — CID 67722195

IUPAC(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(Oc1ccc(F)cc1N)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H21FN2O5/c1-8(22-11-6-5-9(16)7-10(11)17)12(13(19)20)18-14(21)23-15(2,3)4/h5-8,12H,17H2,1-4H3,(H,18,21)(H,19,20)/t8?,12-/m1/s1
InChIKeyANCSHSQNIBEGOG-LESKNEHBSA-N
MW328.34 g/mol
LogP2.15
Rot. Bonds5

About (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 67722195) has the molecular formula C15H21FN2O5 and a molecular weight of 328.34 g/mol. Its IUPAC name is (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID67722195
Molecular FormulaC15H21FN2O5
Molecular Weight328.34 g/mol
Exact Mass328.14
IUPAC Name(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(Oc1ccc(F)cc1N)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H21FN2O5/c1-8(22-11-6-5-9(16)7-10(11)17)12(13(19)20)18-14(21)23-15(2,3)4/h5-8,12H,17H2,1-4H3,(H,18,21)(H,19,20)/t8?,12-/m1/s1
InChIKeyANCSHSQNIBEGOG-LESKNEHBSA-N
XLogP2.15
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic 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

(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 90037055
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 21091421
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 130314077
(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862794
(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68818293
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 67722195) is (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(Oc1ccc(F)cc1N)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is ANCSHSQNIBEGOG-LESKNEHBSA-N. The full InChI is InChI=1S/C15H21FN2O5/c1-8(22-11-6-5-9(16)7-10(11)17)12(13(19)20)18-14(21)23-15(2,3)4/h5-8,12H,17H2,1-4H3,(H,18,21)(H,19,20)/t8?,12-/m1/s1.
What are the key properties of (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 328.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 67722195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).