7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

C20H33N3O8 — CID 54429730

IUPAC7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC(N)C(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H33N3O8/c1-19(2,3)29-16(26)12(21)8-7-9-13(22-18(28)30-20(4,5)6)17(27)31-23-14(24)10-11-15(23)25/h10-13,24-25H,7-9,21H2,1-6H3,(H,22,28)/t12?,13-/m0/s1
InChIKeyWGPUWZHJAPLVLL-ABLWVSNPSA-N
MW443.50 g/mol
LogP1.59
Rot. Bonds8

About 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (PubChem CID 54429730) has the molecular formula C20H33N3O8 and a molecular weight of 443.50 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
PubChem CID54429730
Molecular FormulaC20H33N3O8
Molecular Weight443.50 g/mol
Exact Mass443.23
IUPAC Name7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC(N)C(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H33N3O8/c1-19(2,3)29-16(26)12(21)8-7-9-13(22-18(28)30-20(4,5)6)17(27)31-23-14(24)10-11-15(23)25/h10-13,24-25H,7-9,21H2,1-6H3,(H,22,28)/t12?,13-/m0/s1
InChIKeyWGPUWZHJAPLVLL-ABLWVSNPSA-N
XLogP1.59
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(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) 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) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-bromoacetyl)amino]hexanoate
CID 53781008
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (CID 54429730) is 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is CC(C)(C)OC(=O)N[C@@H](CCCC(N)C(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The InChIKey is WGPUWZHJAPLVLL-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H33N3O8/c1-19(2,3)29-16(26)12(21)8-7-9-13(22-18(28)30-20(4,5)6)17(27)31-23-14(24)10-11-15(23)25/h10-13,24-25H,7-9,21H2,1-6H3,(H,22,28)/t12?,13-/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate has a molecular weight of 443.50 g/mol, XLogP of 1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is sourced from PubChem (CID 54429730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).