(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate

C15H24N2O6 — CID 54123430

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)N[C@@H](CCCC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H24N2O6/c1-3-5-7-11(16-15(21)22-10-6-4-2)14(20)23-17-12(18)8-9-13(17)19/h8-9,11,18-19H,3-7,10H2,1-2H3,(H,16,21)/t11-/m0/s1
InChIKeyNPHWLFSEABFSRI-NSHDSACASA-N
MW328.37 g/mol
LogP1.94
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate (PubChem CID 54123430) has the molecular formula C15H24N2O6 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate
PubChem CID54123430
Molecular FormulaC15H24N2O6
Molecular Weight328.37 g/mol
Exact Mass328.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)N[C@@H](CCCC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H24N2O6/c1-3-5-7-11(16-15(21)22-10-6-4-2)14(20)23-17-12(18)8-9-13(17)19/h8-9,11,18-19H,3-7,10H2,1-2H3,(H,16,21)/t11-/m0/s1
InChIKeyNPHWLFSEABFSRI-NSHDSACASA-N
XLogP1.94
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
1-O-butyl 3-O-(2,5-dihydroxypyrrol-1-yl) 2-(4-aminobutyl)propanedioate
CID 53689682

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate (CID 54123430) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate is CCCCOC(=O)N[C@@H](CCCC)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate?
The InChIKey is NPHWLFSEABFSRI-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O6/c1-3-5-7-11(16-15(21)22-10-6-4-2)14(20)23-17-12(18)8-9-13(17)19/h8-9,11,18-19H,3-7,10H2,1-2H3,(H,16,21)/t11-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate has a molecular weight of 328.37 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate is sourced from PubChem (CID 54123430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).