7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate

C15H25N3O6 — CID 57253272

IUPAC7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate
SMILESCC(C)(C)OC(=O)C(N)CCC[C@H](N)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25N3O6/c1-15(2,3)23-13(21)9(16)5-4-6-10(17)14(22)24-18-11(19)7-8-12(18)20/h7-10,19-20H,4-6,16-17H2,1-3H3/t9?,10-/m0/s1
InChIKeyDJKPHGNUBFQBLR-AXDSSHIGSA-N
MW343.38 g/mol
LogP0.02
Rot. Bonds7

About 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate

7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate (PubChem CID 57253272) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate
PubChem CID57253272
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate
SMILESCC(C)(C)OC(=O)C(N)CCC[C@H](N)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25N3O6/c1-15(2,3)23-13(21)9(16)5-4-6-10(17)14(22)24-18-11(19)7-8-12(18)20/h7-10,19-20H,4-6,16-17H2,1-3H3/t9?,10-/m0/s1
InChIKeyDJKPHGNUBFQBLR-AXDSSHIGSA-N
XLogP0.02
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate (CID 57253272) is 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate is CC(C)(C)OC(=O)C(N)CCC[C@H](N)C(=O)On1c(O)ccc1O.
What is the InChIKey of 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate?
The InChIKey is DJKPHGNUBFQBLR-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-15(2,3)23-13(21)9(16)5-4-6-10(17)14(22)24-18-11(19)7-8-12(18)20/h7-10,19-20H,4-6,16-17H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate?
7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate has a molecular weight of 343.38 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate is sourced from PubChem (CID 57253272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).