methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C16H25N3O4 — CID 11623978

IUPACmethyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C[C@H](CCc1ccc(N)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(21)19-13(9-14(20)22-4)8-7-12-6-5-11(17)10-18-12/h5-6,10,13H,7-9,17H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyXCQNYCOEBGHZGS-ZDUSSCGKSA-N
MW323.39 g/mol
LogP2.05
Rot. Bonds6

About methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 11623978) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID11623978
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Namemethyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C[C@H](CCc1ccc(N)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(21)19-13(9-14(20)22-4)8-7-12-6-5-11(17)10-18-12/h5-6,10,13H,7-9,17H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyXCQNYCOEBGHZGS-ZDUSSCGKSA-N
XLogP2.05
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 11623978) is methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)C[C@H](CCc1ccc(N)cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is XCQNYCOEBGHZGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-16(2,3)23-15(21)19-13(9-14(20)22-4)8-7-12-6-5-11(17)10-18-12/h5-6,10,13H,7-9,17H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 323.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 11623978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).