(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

C20H25N5O9 — CID 163045814

IUPAC(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
SMILESC[C@H]([C@@H](N)C(=O)N[C@@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@@H](O)c1ccccn1
InChIInChI=1S/C20H25N5O9/c1-8(13(27)9-4-2-3-6-22-9)11(21)17(30)24-12(19(31)32)16-14(28)15(29)18(34-16)25-7-5-10(26)23-20(25)33/h2-8,11-16,18,27-29H,21H2,1H3,(H,24,30)(H,31,32)(H,23,26,33)/t8-,11-,12-,13-,14-,15-,16-,18-/m1/s1
InChIKeyHYBLVRJOBLCCCY-MBXMWBQFSA-N
MW479.45 g/mol
LogP-3.18
Rot. Bonds8

About (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (PubChem CID 163045814) has the molecular formula C20H25N5O9 and a molecular weight of 479.45 g/mol. Its IUPAC name is (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
PubChem CID163045814
Molecular FormulaC20H25N5O9
Molecular Weight479.45 g/mol
Exact Mass479.17
IUPAC Name(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
SMILESC[C@H]([C@@H](N)C(=O)N[C@@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@@H](O)c1ccccn1
InChIInChI=1S/C20H25N5O9/c1-8(13(27)9-4-2-3-6-22-9)11(21)17(30)24-12(19(31)32)16-14(28)15(29)18(34-16)25-7-5-10(26)23-20(25)33/h2-8,11-16,18,27-29H,21H2,1H3,(H,24,30)(H,31,32)(H,23,26,33)/t8-,11-,12-,13-,14-,15-,16-,18-/m1/s1
InChIKeyHYBLVRJOBLCCCY-MBXMWBQFSA-N
XLogP-3.18
TPSA230.09 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.45
LogP ≤ 5-3.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoyl]amino]-2-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 135012388
2-(2-aminohexadecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 56664693
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid
CID 162903496
(2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 21147342
1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22215976
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 11979673
1-[(2R,3R,4S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70848340
1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641
1-[(2R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 59094298
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]oxolane-2-carboxamide
CID 56588269
methyl (2S)-2-[[[(1S)-1-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 66804580

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?
The IUPAC name of (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (CID 163045814) is (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?
The canonical SMILES for (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is C[C@H]([C@@H](N)C(=O)N[C@@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@@H](O)c1ccccn1.
What is the InChIKey of (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?
The InChIKey is HYBLVRJOBLCCCY-MBXMWBQFSA-N. The full InChI is InChI=1S/C20H25N5O9/c1-8(13(27)9-4-2-3-6-22-9)11(21)17(30)24-12(19(31)32)16-14(28)15(29)18(34-16)25-7-5-10(26)23-20(25)33/h2-8,11-16,18,27-29H,21H2,1H3,(H,24,30)(H,31,32)(H,23,26,33)/t8-,11-,12-,13-,14-,15-,16-,18-/m1/s1.
What are the key properties of (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?
(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid has a molecular weight of 479.45 g/mol, XLogP of -3.18, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is sourced from PubChem (CID 163045814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).