bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate

C13H15N3O8 — CID 54170576

IUPACbis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
SMILESN[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H15N3O8/c14-7(13(22)24-16-10(19)4-5-11(16)20)1-6-12(21)23-15-8(17)2-3-9(15)18/h2-5,7,17-20H,1,6,14H2/t7-/m0/s1
InChIKeyOUSRWJOBRGGURE-ZETCQYMHSA-N
MW341.28 g/mol
LogP-1.17
Rot. Bonds6

About bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate

bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate (PubChem CID 54170576) has the molecular formula C13H15N3O8 and a molecular weight of 341.28 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
PubChem CID54170576
Molecular FormulaC13H15N3O8
Molecular Weight341.28 g/mol
Exact Mass341.09
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
SMILESN[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H15N3O8/c14-7(13(22)24-16-10(19)4-5-11(16)20)1-6-12(21)23-15-8(17)2-3-9(15)18/h2-5,7,17-20H,1,6,14H2/t7-/m0/s1
InChIKeyOUSRWJOBRGGURE-ZETCQYMHSA-N
XLogP-1.17
TPSA169.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54169682
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
Bis(2,5-dihydroxypyrrol-1-yl) pentanedioate
CID 54387525
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
Bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate
CID 91218574
(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid
CID 91360017
(2S)-2-amino-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53665213
(2,5-Dihydroxypyrrol-1-yl) 6-aminohexanoate
CID 53714227
(2,5-Dihydroxypyrrol-1-yl) 2-aminoacetate
CID 53728945

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate (CID 54170576) is bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate is N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate?
The InChIKey is OUSRWJOBRGGURE-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15N3O8/c14-7(13(22)24-16-10(19)4-5-11(16)20)1-6-12(21)23-15-8(17)2-3-9(15)18/h2-5,7,17-20H,1,6,14H2/t7-/m0/s1.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate?
bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate has a molecular weight of 341.28 g/mol, XLogP of -1.17, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate is sourced from PubChem (CID 54170576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).