ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

C13H24N2O5 — CID 14654678

IUPACethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-6-9(15-12(18)20-13(3,4)5)11(17)14-8-10(16)19-7-2/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1
InChIKeySOWOJWIWVKWVKV-VIFPVBQESA-N
MW288.34 g/mol
LogP0.97
Rot. Bonds6

About ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (PubChem CID 14654678) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
PubChem CID14654678
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Nameethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-6-9(15-12(18)20-13(3,4)5)11(17)14-8-10(16)19-7-2/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1
InChIKeySOWOJWIWVKWVKV-VIFPVBQESA-N
XLogP0.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (CID 14654678) is ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The InChIKey is SOWOJWIWVKWVKV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H24N2O5/c1-6-9(15-12(18)20-13(3,4)5)11(17)14-8-10(16)19-7-2/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate has a molecular weight of 288.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is sourced from PubChem (CID 14654678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).