4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid

C14H19N3O7 — CID 110145352

IUPAC4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19N3O7/c18-9(3-4-11(20)21)15-7-1-2-8(13(23)12(7)22)17-6-5-10(19)16-14(17)24/h5-8,12-13,22-23H,1-4H2,(H,15,18)(H,20,21)(H,16,19,24)/t7-,8-,12-,13-/m1/s1
InChIKeyHAKSMXBQTUEXSX-QEJJIEOJSA-N
MW341.32 g/mol
LogP-2.06
Rot. Bonds5

About 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid

4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 110145352) has the molecular formula C14H19N3O7 and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid
PubChem CID110145352
Molecular FormulaC14H19N3O7
Molecular Weight341.32 g/mol
Exact Mass341.12
IUPAC Name4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19N3O7/c18-9(3-4-11(20)21)15-7-1-2-8(13(23)12(7)22)17-6-5-10(19)16-14(17)24/h5-8,12-13,22-23H,1-4H2,(H,15,18)(H,20,21)(H,16,19,24)/t7-,8-,12-,13-/m1/s1
InChIKeyHAKSMXBQTUEXSX-QEJJIEOJSA-N
XLogP-2.06
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid (CID 110145352) is 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is HAKSMXBQTUEXSX-QEJJIEOJSA-N. The full InChI is InChI=1S/C14H19N3O7/c18-9(3-4-11(20)21)15-7-1-2-8(13(23)12(7)22)17-6-5-10(19)16-14(17)24/h5-8,12-13,22-23H,1-4H2,(H,15,18)(H,20,21)(H,16,19,24)/t7-,8-,12-,13-/m1/s1.
What are the key properties of 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid?
4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 341.32 g/mol, XLogP of -2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110145352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).