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

C15H28N2O5 — CID 14654674

IUPACethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C15H28N2O5/c1-6-8-9-11(17-14(20)22-15(3,4)5)13(19)16-10-12(18)21-7-2/h11H,6-10H2,1-5H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyHLKBPTYVHBWZIF-NSHDSACASA-N
MW316.40 g/mol
LogP1.75
Rot. Bonds8

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

ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate (PubChem CID 14654674) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
PubChem CID14654674
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nameethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C15H28N2O5/c1-6-8-9-11(17-14(20)22-15(3,4)5)13(19)16-10-12(18)21-7-2/h11H,6-10H2,1-5H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyHLKBPTYVHBWZIF-NSHDSACASA-N
XLogP1.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.75
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]hexanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate (CID 14654674) is ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate is CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
The InChIKey is HLKBPTYVHBWZIF-NSHDSACASA-N. The full InChI is InChI=1S/C15H28N2O5/c1-6-8-9-11(17-14(20)22-15(3,4)5)13(19)16-10-12(18)21-7-2/h11H,6-10H2,1-5H3,(H,16,19)(H,17,20)/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate has a molecular weight of 316.40 g/mol, XLogP of 1.75, 8 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]hexanoyl]amino]acetate is sourced from PubChem (CID 14654674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).