ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate

C13H23NO5 — CID 70362757

IUPACethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C13H23NO5/c1-5-18-11(16)10(8-15)14(9-6-7-9)12(17)19-13(2,3)4/h9-10,15H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyOHJWYIKOWBNBPZ-JTQLQIEISA-N
MW273.33 g/mol
LogP1.31
Rot. Bonds5

About ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate

ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate (PubChem CID 70362757) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
PubChem CID70362757
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C13H23NO5/c1-5-18-11(16)10(8-15)14(9-6-7-9)12(17)19-13(2,3)4/h9-10,15H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyOHJWYIKOWBNBPZ-JTQLQIEISA-N
XLogP1.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate (CID 70362757) is ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate is CCOC(=O)[C@H](CO)N(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate?
The InChIKey is OHJWYIKOWBNBPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO5/c1-5-18-11(16)10(8-15)14(9-6-7-9)12(17)19-13(2,3)4/h9-10,15H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate?
ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate has a molecular weight of 273.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 70362757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).