methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C12H22N2O5 — CID 10671868

IUPACmethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7-8H,1-6H3,(H,13,15)(H,14,17)/t7-,8-/m0/s1
InChIKeyKRWPOGQDZNCNLK-YUMQZZPRSA-N
MW274.32 g/mol
LogP0.58
Rot. Bonds4

About methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 10671868) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID10671868
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7-8H,1-6H3,(H,13,15)(H,14,17)/t7-,8-/m0/s1
InChIKeyKRWPOGQDZNCNLK-YUMQZZPRSA-N
XLogP0.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 10671868) is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is KRWPOGQDZNCNLK-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7-8H,1-6H3,(H,13,15)(H,14,17)/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 274.32 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 10671868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).