(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid

C13H18N2O5 — CID 170607266

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(19)15-9(11(17)18)6-8-4-5-14-10(16)7-8/h4-5,7,9H,6H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyHEORFPPJRXONHD-VIFPVBQESA-N
MW282.30 g/mol
LogP0.90
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid (PubChem CID 170607266) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
PubChem CID170607266
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(19)15-9(11(17)18)6-8-4-5-14-10(16)7-8/h4-5,7,9H,6H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyHEORFPPJRXONHD-VIFPVBQESA-N
XLogP0.90
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid with MolForge

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Related Compounds

lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid (CID 170607266) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cc[nH]c(=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid?
The InChIKey is HEORFPPJRXONHD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)20-12(19)15-9(11(17)18)6-8-4-5-14-10(16)7-8/h4-5,7,9H,6H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid is sourced from PubChem (CID 170607266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).