(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid

About (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid

(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 10742761) has the molecular formula C25H41NO5Si and a molecular weight of 463.69 g/mol. Its IUPAC name is (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name	(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID	10742761
Molecular Formula	C25H41NO5Si
Molecular Weight	463.69 g/mol
Exact Mass	463.28
IUPAC Name	(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid
SMILES	CC[C@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](C(=O)O)[C@H]1c1ccccc1
InChI	InChI=1S/C25H41NO5Si/c1-10-17(26-23(29)30-24(2,3)4)21(31-32(8,9)25(5,6)7)19-18(20(19)22(27)28)16-14-12-11-13-15-16/h11-15,17-21H,10H2,1-9H3,(H,26,29)(H,27,28)/t17-,18-,19+,20+,21-/m0/s1
InChIKey	RHINXJJBCQXSHK-AFDCHOCNSA-N
XLogP	5.79
TPSA	84.86 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid (CID 10742761) is (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid is CC[C@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](C(=O)O)[C@H]1c1ccccc1.

What is the InChIKey of (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid?

The InChIKey is RHINXJJBCQXSHK-AFDCHOCNSA-N. The full InChI is InChI=1S/C25H41NO5Si/c1-10-17(26-23(29)30-24(2,3)4)21(31-32(8,9)25(5,6)7)19-18(20(19)22(27)28)16-14-12-11-13-15-16/h11-15,17-21H,10H2,1-9H3,(H,26,29)(H,27,28)/t17-,18-,19+,20+,21-/m0/s1.

What are the key properties of (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid?

(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 463.69 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 10742761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).