(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid

C19H27N5O11 — CID 174075241

About (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid (PubChem CID 174075241) has the molecular formula C19H27N5O11 and a molecular weight of 501.45 g/mol. Its IUPAC name is (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
• PubChem CID: 174075241
• Molecular Formula: C19H27N5O11
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.17
• IUPAC Name: (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)CC[C@H](N)C(=O)O)C(O)C2O)c(=O)n1)C(=O)O
• InChI: InChI=1S/C19H27N5O11/c20-8(17(29)30)1-3-12(25)22-11-5-6-24(19(33)23-11)16-15(28)14(27)10(35-16)7-34-13(26)4-2-9(21)18(31)32/h5-6,8-10,14-16,27-28H,1-4,7,20-21H2,(H,29,30)(H,31,32)(H,22,23,25,33)/t8-,9-,10+,14?,15?,16+/m0/s1
• InChIKey: LBYQSSOVTDVCEU-BTGQZNLQSA-N
• XLogP: -3.27
• TPSA: 266.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid (CID 174075241) is (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)CC[C@H](N)C(=O)O)C(O)C2O)c(=O)n1)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid?

The InChIKey is LBYQSSOVTDVCEU-BTGQZNLQSA-N. The full InChI is InChI=1S/C19H27N5O11/c20-8(17(29)30)1-3-12(25)22-11-5-6-24(19(33)23-11)16-15(28)14(27)10(35-16)7-34-13(26)4-2-9(21)18(31)32/h5-6,8-10,14-16,27-28H,1-4,7,20-21H2,(H,29,30)(H,31,32)(H,22,23,25,33)/t8-,9-,10+,14?,15?,16+/m0/s1.

What are the key properties of (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid has a molecular weight of 501.45 g/mol, XLogP of -3.27, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 174075241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).