ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H23NO5 — CID 139807127

IUPACethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C13H23NO5/c1-5-18-11(16)10(15)9(8-6-7-8)14-12(17)19-13(2,3)4/h8-10,15H,5-7H2,1-4H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyJPTAJNYEBQHEEG-UWVGGRQHSA-N
MW273.33 g/mol
LogP1.21
Rot. Bonds5

About ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 139807127) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID139807127
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C13H23NO5/c1-5-18-11(16)10(15)9(8-6-7-8)14-12(17)19-13(2,3)4/h8-10,15H,5-7H2,1-4H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyJPTAJNYEBQHEEG-UWVGGRQHSA-N
XLogP1.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(1R)-3-chloro-1-cyclopropyl-2-hydroxypropyl]carbamate
CID 118216477
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate
CID 170943611
ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate
CID 169159887
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
CID 57122320
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-3-ylacetate
CID 133061149
methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10779642
tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
CID 67446222
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 139807127) is ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JPTAJNYEBQHEEG-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23NO5/c1-5-18-11(16)10(15)9(8-6-7-8)14-12(17)19-13(2,3)4/h8-10,15H,5-7H2,1-4H3,(H,14,17)/t9-,10-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 273.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 139807127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).