3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H24N2O5 — CID 123304231

IUPAC3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COc1cc(C2CC2)ccc1N)C(=O)O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(15(20)21)9-23-14-8-11(10-4-5-10)6-7-12(14)18/h6-8,10,13H,4-5,9,18H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyPFMLONQNXHSYHA-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.50
Rot. Bonds6

About 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 123304231) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID123304231
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COc1cc(C2CC2)ccc1N)C(=O)O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(15(20)21)9-23-14-8-11(10-4-5-10)6-7-12(14)18/h6-8,10,13H,4-5,9,18H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyPFMLONQNXHSYHA-UHFFFAOYSA-N
XLogP2.50
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.50
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

3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175407553
(2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166124405
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880
(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076750
(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167472277
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
(2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide
CID 159586929

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 123304231) is 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(COc1cc(C2CC2)ccc1N)C(=O)O.
What is the InChIKey of 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PFMLONQNXHSYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(15(20)21)9-23-14-8-11(10-4-5-10)6-7-12(14)18/h6-8,10,13H,4-5,9,18H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 123304231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).