(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H18N2O5 — CID 99737404

IUPAC(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1cc([C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(18)15-10(11(16)17)8-5-6-14-9(7-8)19-4/h5-7,10H,1-4H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyLEMGJNGCQDKTFZ-JTQLQIEISA-N
MW282.30 g/mol
LogP1.74
Rot. Bonds4

About (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 99737404) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID99737404
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1cc([C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(18)15-10(11(16)17)8-5-6-14-9(7-8)19-4/h5-7,10H,1-4H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyLEMGJNGCQDKTFZ-JTQLQIEISA-N
XLogP1.74
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572
2-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22753538
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
2-[1-(2-methoxy-4-pyridinyl)ethylamino]-5,5-dimethylhexanoic acid;hydrochloride
CID 175558869
2-(5-methoxy-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 153367928
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-methyl-2-pyridinyl)acetic acid
CID 153368015
(2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 102330677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 99737404) is (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is COc1cc([C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1.
What is the InChIKey of (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is LEMGJNGCQDKTFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)20-12(18)15-10(11(16)17)8-5-6-14-9(7-8)19-4/h5-7,10H,1-4H3,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 99737404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).