(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C20H27NO6 — CID 58686812

IUPAC(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H27NO6/c1-19(2,3)26-17(24)21(18(25)27-20(4,5)6)15-10-8-12-11-13(16(22)23)7-9-14(12)15/h7,9,11,15H,8,10H2,1-6H3,(H,22,23)/t15-/m0/s1
InChIKeyZEBHYHJIXMWYCZ-HNNXBMFYSA-N
MW377.44 g/mol
LogP4.54
Rot. Bonds2

About (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58686812) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58686812
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H27NO6/c1-19(2,3)26-17(24)21(18(25)27-20(4,5)6)15-10-8-12-11-13(16(22)23)7-9-14(12)15/h7,9,11,15H,8,10H2,1-6H3,(H,22,23)/t15-/m0/s1
InChIKeyZEBHYHJIXMWYCZ-HNNXBMFYSA-N
XLogP4.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58686812) is (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CCc2cc(C(=O)O)ccc21.
What is the InChIKey of (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ZEBHYHJIXMWYCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-19(2,3)26-17(24)21(18(25)27-20(4,5)6)15-10-8-12-11-13(16(22)23)7-9-14(12)15/h7,9,11,15H,8,10H2,1-6H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58686812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).