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

C20H24N4O8 — CID 56664650

IUPAC2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
SMILESNC(CCc1ccccc1)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N4O8/c21-11(7-6-10-4-2-1-3-5-10)17(28)23-13(19(29)30)16-14(26)15(27)18(32-16)24-9-8-12(25)22-20(24)31/h1-5,8-9,11,13-16,18,26-27H,6-7,21H2,(H,23,28)(H,29,30)(H,22,25,31)/t11?,13?,14-,15+,16+,18+/m0/s1
InChIKeyFWULGZCNSAPFQW-NAJXLFIXSA-N
MW448.43 g/mol
LogP-2.31
Rot. Bonds8

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

2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (PubChem CID 56664650) has the molecular formula C20H24N4O8 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
PubChem CID56664650
Molecular FormulaC20H24N4O8
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Name2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
SMILESNC(CCc1ccccc1)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N4O8/c21-11(7-6-10-4-2-1-3-5-10)17(28)23-13(19(29)30)16-14(26)15(27)18(32-16)24-9-8-12(25)22-20(24)31/h1-5,8-9,11,13-16,18,26-27H,6-7,21H2,(H,23,28)(H,29,30)(H,22,25,31)/t11?,13?,14-,15+,16+,18+/m0/s1
InChIKeyFWULGZCNSAPFQW-NAJXLFIXSA-N
XLogP-2.31
TPSA196.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (CID 56664650) is 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is NC(CCc1ccccc1)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?
The InChIKey is FWULGZCNSAPFQW-NAJXLFIXSA-N. The full InChI is InChI=1S/C20H24N4O8/c21-11(7-6-10-4-2-1-3-5-10)17(28)23-13(19(29)30)16-14(26)15(27)18(32-16)24-9-8-12(25)22-20(24)31/h1-5,8-9,11,13-16,18,26-27H,6-7,21H2,(H,23,28)(H,29,30)(H,22,25,31)/t11?,13?,14-,15+,16+,18+/m0/s1.
What are the key properties of 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?
2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid has a molecular weight of 448.43 g/mol, XLogP of -2.31, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-phenylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is sourced from PubChem (CID 56664650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).