2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid

C23H29NO6 — CID 54848186

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c(OCC2CCCO2)ccc2ccccc12)C(=O)O
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-22(27)24-19(21(25)26)13-18-17-9-5-4-7-15(17)10-11-20(18)29-14-16-8-6-12-28-16/h4-5,7,9-11,16,19H,6,8,12-14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyKMPMOQHEZUYNKR-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.92
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid (PubChem CID 54848186) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid
PubChem CID54848186
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c(OCC2CCCO2)ccc2ccccc12)C(=O)O
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-22(27)24-19(21(25)26)13-18-17-9-5-4-7-15(17)10-11-20(18)29-14-16-8-6-12-28-16/h4-5,7,9-11,16,19H,6,8,12-14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyKMPMOQHEZUYNKR-UHFFFAOYSA-N
XLogP3.92
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylnaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880788
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-oxolan-2-yl]propanoic acid
CID 155819333
1-(oxolan-2-yl)-N-[[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]methyl]methanamine
CID 54847849
2-[[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]methylamino]butan-1-ol
CID 54849479
N-[[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]methyl]propan-1-amine
CID 54804932
3-methyl-N-[[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]methyl]cyclohexan-1-amine
CID 54848963
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
2-[2-(oxan-2-ylmethoxy)naphthalen-1-yl]ethanamine
CID 60905678
(2R)-4-methyl-2-[[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]amino]pentanoic acid
CID 125152132
N,N-dimethyl-4-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]benzamide
CID 175640506
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
3-(2-methyl-4-phenylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58589599

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid (CID 54848186) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid is CC(C)(C)OC(=O)NC(Cc1c(OCC2CCCO2)ccc2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid?
The InChIKey is KMPMOQHEZUYNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-23(2,3)30-22(27)24-19(21(25)26)13-18-17-9-5-4-7-15(17)10-11-20(18)29-14-16-8-6-12-28-16/h4-5,7,9-11,16,19H,6,8,12-14H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 54848186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).