(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate

C16H25N3O5 — CID 90762785

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate
SMILESC[C@@H]1CCC[C@H](C)N1[13CH2][13C](=O)[15NH][13CH2][13CH2]C(=O)On1c(O)ccc1O
InChIInChI=1S/C16H25N3O5/c1-11-4-3-5-12(2)18(11)10-13(20)17-9-8-16(23)24-19-14(21)6-7-15(19)22/h6-7,11-12,21-22H,3-5,8-10H2,1-2H3,(H,17,20)/t11-,12+/i8+1,9+1,10+1,13+1,17+1
InChIKeyUXDAIOJDUBCMFZ-KEVABNMPSA-N
MW344.35 g/mol
LogP0.62
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate (PubChem CID 90762785) has the molecular formula C16H25N3O5 and a molecular weight of 344.35 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate
PubChem CID90762785
Molecular FormulaC16H25N3O5
Molecular Weight344.35 g/mol
Exact Mass344.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate
SMILESC[C@@H]1CCC[C@H](C)N1[13CH2][13C](=O)[15NH][13CH2][13CH2]C(=O)On1c(O)ccc1O
InChIInChI=1S/C16H25N3O5/c1-11-4-3-5-12(2)18(11)10-13(20)17-9-8-16(23)24-19-14(21)6-7-15(19)22/h6-7,11-12,21-22H,3-5,8-10H2,1-2H3,(H,17,20)/t11-,12+/i8+1,9+1,10+1,13+1,17+1
InChIKeyUXDAIOJDUBCMFZ-KEVABNMPSA-N
XLogP0.62
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
[3-(2,5-Dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl] acetate
CID 53672248
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(2,5-Dihydroxypyrrol-1-yl) 2-acetamidoacetate
CID 53922588
(2,5-Dihydroxypyrrol-1-yl) 3-(2-methylprop-2-enoylamino)propanoate
CID 54156035
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 54175676
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate
CID 54377288
3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid
CID 54511824

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate (CID 90762785) is (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate is C[C@@H]1CCC[C@H](C)N1[13CH2][13C](=O)[15NH][13CH2][13CH2]C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate?
The InChIKey is UXDAIOJDUBCMFZ-KEVABNMPSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-11-4-3-5-12(2)18(11)10-13(20)17-9-8-16(23)24-19-14(21)6-7-15(19)22/h6-7,11-12,21-22H,3-5,8-10H2,1-2H3,(H,17,20)/t11-,12+/i8+1,9+1,10+1,13+1,17+1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate has a molecular weight of 344.35 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate is sourced from PubChem (CID 90762785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).