(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid

C9H12N2O6 — CID 54427083

IUPAC(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C9H12N2O6/c10-5(1-4-8(14)15)9(16)17-11-6(12)2-3-7(11)13/h2-3,5,12-13H,1,4,10H2,(H,14,15)/t5-/m0/s1
InChIKeyWEVUZXDNDWNGNI-YFKPBYRVSA-N
MW244.20 g/mol
LogP-0.95
Rot. Bonds5

About (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid

(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid (PubChem CID 54427083) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
PubChem CID54427083
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C9H12N2O6/c10-5(1-4-8(14)15)9(16)17-11-6(12)2-3-7(11)13/h2-3,5,12-13H,1,4,10H2,(H,14,15)/t5-/m0/s1
InChIKeyWEVUZXDNDWNGNI-YFKPBYRVSA-N
XLogP-0.95
TPSA135.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
CID 54170576
Bis(2,5-dihydroxypyrrol-1-yl) pentanedioate
CID 54387525
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid
CID 90975862

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid (CID 54427083) is (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)On1c(O)ccc1O.
What is the InChIKey of (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid?
The InChIKey is WEVUZXDNDWNGNI-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N2O6/c10-5(1-4-8(14)15)9(16)17-11-6(12)2-3-7(11)13/h2-3,5,12-13H,1,4,10H2,(H,14,15)/t5-/m0/s1.
What are the key properties of (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid?
(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid has a molecular weight of 244.20 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 54427083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).