methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate

C19H33N3O6 — CID 101181466

IUPACmethyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-12(20-17(26)28-18(2,3)4)14(23)21-19(5,6)16(25)22-11-9-8-10-13(22)15(24)27-7/h12-13H,8-11H2,1-7H3,(H,20,26)(H,21,23)/t12-,13-/m0/s1
InChIKeyUWAQJZKDNYRFEL-STQMWFEESA-N
MW399.49 g/mol
LogP1.35
Rot. Bonds5

About methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate

methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate (PubChem CID 101181466) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate
PubChem CID101181466
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Namemethyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-12(20-17(26)28-18(2,3)4)14(23)21-19(5,6)16(25)22-11-9-8-10-13(22)15(24)27-7/h12-13H,8-11H2,1-7H3,(H,20,26)(H,21,23)/t12-,13-/m0/s1
InChIKeyUWAQJZKDNYRFEL-STQMWFEESA-N
XLogP1.35
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate (CID 101181466) is methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate?
The InChIKey is UWAQJZKDNYRFEL-STQMWFEESA-N. The full InChI is InChI=1S/C19H33N3O6/c1-12(20-17(26)28-18(2,3)4)14(23)21-19(5,6)16(25)22-11-9-8-10-13(22)15(24)27-7/h12-13H,8-11H2,1-7H3,(H,20,26)(H,21,23)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate?
methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 101181466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).