3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C16H24N2O5 — CID 21091421

IUPAC3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCC(Oc1ccccc1N)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O5/c1-5-11(22-12-9-7-6-8-10(12)17)13(14(19)20)18-15(21)23-16(2,3)4/h6-9,11,13H,5,17H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyWODLHBOGUMYJQC-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.40
Rot. Bonds6

About 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 21091421) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID21091421
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCC(Oc1ccccc1N)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O5/c1-5-11(22-12-9-7-6-8-10(12)17)13(14(19)20)18-15(21)23-16(2,3)4/h6-9,11,13H,5,17H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyWODLHBOGUMYJQC-UHFFFAOYSA-N
XLogP2.40
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67722195
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473
(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 90037055
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70415743
ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102261237
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101387955

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 21091421) is 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCC(Oc1ccccc1N)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is WODLHBOGUMYJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-11(22-12-9-7-6-8-10(12)17)13(14(19)20)18-15(21)23-16(2,3)4/h6-9,11,13H,5,17H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 21091421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).