(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C15H25N3O6 — CID 56615047

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25N3O6/c1-15(2,3)23-14(22)17-10(6-4-5-9-16)13(21)24-18-11(19)7-8-12(18)20/h7-8,10,19-20H,4-6,9,16H2,1-3H3,(H,17,22)/t10-/m0/s1
InChIKeyHLEQQCBMZKEQTC-JTQLQIEISA-N
MW343.38 g/mol
LogP0.88
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 56615047) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID56615047
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25N3O6/c1-15(2,3)23-14(22)17-10(6-4-5-9-16)13(21)24-18-11(19)7-8-12(18)20/h7-8,10,19-20H,4-6,9,16H2,1-3H3,(H,17,22)/t10-/m0/s1
InChIKeyHLEQQCBMZKEQTC-JTQLQIEISA-N
XLogP0.88
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 56615047) is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is HLEQQCBMZKEQTC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25N3O6/c1-15(2,3)23-14(22)17-10(6-4-5-9-16)13(21)24-18-11(19)7-8-12(18)20/h7-8,10,19-20H,4-6,9,16H2,1-3H3,(H,17,22)/t10-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 343.38 g/mol, XLogP of 0.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 56615047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).