2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid

C20H24N2O6 — CID 141065131

IUPAC2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
SMILESCC(C)(C)ON(C(=O)O)C(Cc1ccc(OCc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C20H24N2O6/c1-20(2,3)28-22(19(25)26)17(18(23)24)11-15-9-10-16(12-21-15)27-13-14-7-5-4-6-8-14/h4-10,12,17H,11,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyRSMVFJMANGTZIH-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.37
Rot. Bonds8

About 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid

2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid (PubChem CID 141065131) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
PubChem CID141065131
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
SMILESCC(C)(C)ON(C(=O)O)C(Cc1ccc(OCc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C20H24N2O6/c1-20(2,3)28-22(19(25)26)17(18(23)24)11-15-9-10-16(12-21-15)27-13-14-7-5-4-6-8-14/h4-10,12,17H,11,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyRSMVFJMANGTZIH-UHFFFAOYSA-N
XLogP3.37
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;benzyl 2-amino-3-(5-phenylmethoxy-2-pyridinyl)propanoate
CID 174391409
2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
CID 67601214
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
3-(5-phenylmethoxy-2-pyridinyl)propanamide
CID 167598838
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate
CID 87232487
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
lithium 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-phenylmethoxy-2-pyridinyl)acetate
CID 153367842

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid?
The IUPAC name of 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid (CID 141065131) is 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid?
The canonical SMILES for 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid is CC(C)(C)ON(C(=O)O)C(Cc1ccc(OCc2ccccc2)cn1)C(=O)O.
What is the InChIKey of 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid?
The InChIKey is RSMVFJMANGTZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-20(2,3)28-22(19(25)26)17(18(23)24)11-15-9-10-16(12-21-15)27-13-14-7-5-4-6-8-14/h4-10,12,17H,11,13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid?
2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid has a molecular weight of 388.42 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[(2-methylpropan-2-yl)oxy]amino]-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid is sourced from PubChem (CID 141065131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).