(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

C22H28N4O10 — CID 135012388

About (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

(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 (PubChem CID 135012388) has the molecular formula C22H28N4O10 and a molecular weight of 508.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135012388
• Molecular Formula: C22H28N4O10
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.18
• IUPAC Name: (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
• SMILES: COc1ccc([C@@H](O)[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)C2O)cc1
• InChI: InChI=1S/C22H28N4O10/c1-9(15(28)10-3-5-11(35-2)6-4-10)13(23)19(31)25-14(21(32)33)18-16(29)17(30)20(36-18)26-8-7-12(27)24-22(26)34/h3-9,13-18,20,28-30H,23H2,1-2H3,(H,25,31)(H,32,33)(H,24,27,34)/t9-,13-,14-,15-,16?,17?,18+,20+/m0/s1
• InChIKey: RVFAGEUPQVYREZ-ZYWGLQGNSA-N
• XLogP: -2.57
• TPSA: 226.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc([C@@H](O)[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)C2O)cc1.

What is the InChIKey of (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?

The InChIKey is RVFAGEUPQVYREZ-ZYWGLQGNSA-N. The full InChI is InChI=1S/C22H28N4O10/c1-9(15(28)10-3-5-11(35-2)6-4-10)13(23)19(31)25-14(21(32)33)18-16(29)17(30)20(36-18)26-8-7-12(27)24-22(26)34/h3-9,13-18,20,28-30H,23H2,1-2H3,(H,25,31)(H,32,33)(H,24,27,34)/t9-,13-,14-,15-,16?,17?,18+,20+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 508.48 g/mol, XLogP of -2.57, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135012388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).