5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C20H33N3O8 — CID 56983808

IUPAC5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(CCN)C(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H33N3O8/c1-19(2,3)29-16(26)12(9-10-21)11-13(22-18(28)30-20(4,5)6)17(27)31-23-14(24)7-8-15(23)25/h7-8,12-13,24-25H,9-11,21H2,1-6H3,(H,22,28)/t12?,13-/m0/s1
InChIKeyZZMDXLZQUULARU-ABLWVSNPSA-N
MW443.50 g/mol
LogP1.44
Rot. Bonds8

About 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 56983808) has the molecular formula C20H33N3O8 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID56983808
Molecular FormulaC20H33N3O8
Molecular Weight443.50 g/mol
Exact Mass443.23
IUPAC Name5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(CCN)C(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H33N3O8/c1-19(2,3)29-16(26)12(9-10-21)11-13(22-18(28)30-20(4,5)6)17(27)31-23-14(24)7-8-15(23)25/h7-8,12-13,24-25H,9-11,21H2,1-6H3,(H,22,28)/t12?,13-/m0/s1
InChIKeyZZMDXLZQUULARU-ABLWVSNPSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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) (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)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(2,5-dihydroxypyrrol-1-yl) (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53987788
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025289

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 56983808) is 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](CC(CCN)C(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is ZZMDXLZQUULARU-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H33N3O8/c1-19(2,3)29-16(26)12(9-10-21)11-13(22-18(28)30-20(4,5)6)17(27)31-23-14(24)7-8-15(23)25/h7-8,12-13,24-25H,9-11,21H2,1-6H3,(H,22,28)/t12?,13-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 443.50 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 56983808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).