1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate

C21H34N2O7 — CID 57021540

IUPAC1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate
SMILESCCCCCCCC(=O)N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O7/c1-5-6-7-8-9-10-16(24)22-15(20(28)29-21(2,3)4)11-14-19(27)30-23-17(25)12-13-18(23)26/h12-13,15,25-26H,5-11,14H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyPMXOYELLMXDAHA-HNNXBMFYSA-N
MW426.51 g/mol
LogP2.82
Rot. Bonds12

About 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate

1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate (PubChem CID 57021540) has the molecular formula C21H34N2O7 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate
PubChem CID57021540
Molecular FormulaC21H34N2O7
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate
SMILESCCCCCCCC(=O)N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O7/c1-5-6-7-8-9-10-16(24)22-15(20(28)29-21(2,3)4)11-14-19(27)30-23-17(25)12-13-18(23)26/h12-13,15,25-26H,5-11,14H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyPMXOYELLMXDAHA-HNNXBMFYSA-N
XLogP2.82
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-3-acetyloxy-7-(diaminomethylideneamino)heptanoyl]amino]acetate
CID 53916862

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate (CID 57021540) is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate is CCCCCCCC(=O)N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate?
The InChIKey is PMXOYELLMXDAHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H34N2O7/c1-5-6-7-8-9-10-16(24)22-15(20(28)29-21(2,3)4)11-14-19(27)30-23-17(25)12-13-18(23)26/h12-13,15,25-26H,5-11,14H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate?
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate has a molecular weight of 426.51 g/mol, XLogP of 2.82, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate is sourced from PubChem (CID 57021540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).