methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate

C15H26N2O5 — CID 5471032

IUPACmethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@H](C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-8-9-17(14(20)22-15(4,5)6)11(3)12(18)16-10(2)13(19)21-7/h8,10-11H,1,9H2,2-7H3,(H,16,18)/t10-,11+/m0/s1
InChIKeyQLOCPZNPAGGXPO-WDEREUQCSA-N
MW314.38 g/mol
LogP1.48
Rot. Bonds6

About methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate (PubChem CID 5471032) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate
PubChem CID5471032
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namemethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@H](C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-8-9-17(14(20)22-15(4,5)6)11(3)12(18)16-10(2)13(19)21-7/h8,10-11H,1,9H2,2-7H3,(H,16,18)/t10-,11+/m0/s1
InChIKeyQLOCPZNPAGGXPO-WDEREUQCSA-N
XLogP1.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate (CID 5471032) is methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate is C=CCN(C(=O)OC(C)(C)C)[C@H](C)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate?
The InChIKey is QLOCPZNPAGGXPO-WDEREUQCSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-8-9-17(14(20)22-15(4,5)6)11(3)12(18)16-10(2)13(19)21-7/h8,10-11H,1,9H2,2-7H3,(H,16,18)/t10-,11+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate has a molecular weight of 314.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 5471032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).