(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid

C13H15N3O8 — CID 91360017

IUPAC(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C13H15N3O8/c17-8-2-3-9(18)14(8)16(15-10(19)4-5-11(15)20)7(13(23)24)1-6-12(21)22/h2-5,7,17-20H,1,6H2,(H,21,22)(H,23,24)/t7-/m0/s1
InChIKeyVWXHMUXSJSKCMD-ZETCQYMHSA-N
MW341.28 g/mol
LogP-0.17
Rot. Bonds7

About (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid

(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid (PubChem CID 91360017) has the molecular formula C13H15N3O8 and a molecular weight of 341.28 g/mol. Its IUPAC name is (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid
PubChem CID91360017
Molecular FormulaC13H15N3O8
Molecular Weight341.28 g/mol
Exact Mass341.09
IUPAC Name(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C13H15N3O8/c17-8-2-3-9(18)14(8)16(15-10(19)4-5-11(15)20)7(13(23)24)1-6-12(21)22/h2-5,7,17-20H,1,6H2,(H,21,22)(H,23,24)/t7-/m0/s1
InChIKeyVWXHMUXSJSKCMD-ZETCQYMHSA-N
XLogP-0.17
TPSA168.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54169682
bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
CID 54170576
Bis(2,5-dihydroxypyrrol-1-yl) pentanedioate
CID 54387525
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid
CID 90975862
Bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate
CID 91218574
2-(2,5-Dihydroxypyrrol-1-yl)pentanedioic acid
CID 54149107
(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54427083
Bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate
CID 90931384
[1,5-Bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,5-dioxopentan-2-yl]carbamic acid
CID 123214723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid (CID 91360017) is (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N(n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid?
The InChIKey is VWXHMUXSJSKCMD-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15N3O8/c17-8-2-3-9(18)14(8)16(15-10(19)4-5-11(15)20)7(13(23)24)1-6-12(21)22/h2-5,7,17-20H,1,6H2,(H,21,22)(H,23,24)/t7-/m0/s1.
What are the key properties of (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid?
(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid has a molecular weight of 341.28 g/mol, XLogP of -0.17, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid is sourced from PubChem (CID 91360017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).