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

C13H20N2O6 — CID 54026875

IUPAC(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)Nn1c(O)ccc1O
InChIInChI=1S/C13H20N2O6/c1-13(2,3)21-12(20)8(4-7-11(18)19)14-15-9(16)5-6-10(15)17/h5-6,8,14,16-17H,4,7H2,1-3H3,(H,18,19)/t8-/m0/s1
InChIKeyLCUNGFWZMIMZCR-QMMMGPOBSA-N
MW300.31 g/mol
LogP1.02
Rot. Bonds6

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

(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 54026875) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID54026875
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)Nn1c(O)ccc1O
InChIInChI=1S/C13H20N2O6/c1-13(2,3)21-12(20)8(4-7-11(18)19)14-15-9(16)5-6-10(15)17/h5-6,8,14,16-17H,4,7H2,1-3H3,(H,18,19)/t8-/m0/s1
InChIKeyLCUNGFWZMIMZCR-QMMMGPOBSA-N
XLogP1.02
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-oxopentanoic acid
CID 90975862
(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54427083
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl (2S)-2-aminopentanedioate
CID 57003326
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate
CID 90820823
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate
CID 91339780
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 91443259
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123881559

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 54026875) is (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@H](CCC(=O)O)Nn1c(O)ccc1O.
What is the InChIKey of (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is LCUNGFWZMIMZCR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-13(2,3)21-12(20)8(4-7-11(18)19)14-15-9(16)5-6-10(15)17/h5-6,8,14,16-17H,4,7H2,1-3H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 54026875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).