(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid

C21H33N3O8 — CID 171358386

IUPAC(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid
SMILESCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H33N3O8/c1-2-3-4-5-6-7-8-9-10-13(25)22-15(20(29)30)18-16(27)17(28)19(32-18)24-12-11-14(26)23-21(24)31/h11-12,15-19,27-28H,2-10H2,1H3,(H,22,25)(H,29,30)(H,23,26,31)/t15-,16-,17+,18+,19+/m0/s1
InChIKeyNKFRRHVCCAIFBB-NTZUZEMLSA-N
MW455.51 g/mol
LogP0.26
Rot. Bonds13

About (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid

(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid (PubChem CID 171358386) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid
PubChem CID171358386
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid
SMILESCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H33N3O8/c1-2-3-4-5-6-7-8-9-10-13(25)22-15(20(29)30)18-16(27)17(28)19(32-18)24-12-11-14(26)23-21(24)31/h11-12,15-19,27-28H,2-10H2,1H3,(H,22,25)(H,29,30)(H,23,26,31)/t15-,16-,17+,18+,19+/m0/s1
InChIKeyNKFRRHVCCAIFBB-NTZUZEMLSA-N
XLogP0.26
TPSA170.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminohexadecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 56664693
(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
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
N-[2-[3-(decanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]decanamide
CID 146620952
(2S)-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 122197468
[2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate
CID 51000807
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
1-[(2R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 59094298
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-dodecylpropanamide
CID 46223596
1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid?
The IUPAC name of (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid (CID 171358386) is (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid.
What is the SMILES notation for (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid?
The canonical SMILES for (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid is CCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid?
The InChIKey is NKFRRHVCCAIFBB-NTZUZEMLSA-N. The full InChI is InChI=1S/C21H33N3O8/c1-2-3-4-5-6-7-8-9-10-13(25)22-15(20(29)30)18-16(27)17(28)19(32-18)24-12-11-14(26)23-21(24)31/h11-12,15-19,27-28H,2-10H2,1H3,(H,22,25)(H,29,30)(H,23,26,31)/t15-,16-,17+,18+,19+/m0/s1.
What are the key properties of (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid?
(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid has a molecular weight of 455.51 g/mol, XLogP of 0.26, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid is sourced from PubChem (CID 171358386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).