2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid

C16H28N2O13 — CID 102081296

About 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid

2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid (PubChem CID 102081296) has the molecular formula C16H28N2O13 and a molecular weight of 456.40 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid
• PubChem CID: 102081296
• Molecular Formula: C16H28N2O13
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.16
• IUPAC Name: 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid
• SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COCC(=O)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](COCC(=O)O)O[C@H]1O
• InChI: InChI=1S/C16H28N2O13/c17-9-13(25)14(6(29-15(9)26)2-28-4-8(21)22)31-16-10(18)12(24)11(23)5(30-16)1-27-3-7(19)20/h5-6,9-16,23-26H,1-4,17-18H2,(H,19,20)(H,21,22)/t5-,6-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1
• InChIKey: QLVFANMRQMJSDY-GQKDYTIASA-N
• XLogP: -5.25
• TPSA: 253.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	-5.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid (CID 102081296) is 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid is N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COCC(=O)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](COCC(=O)O)O[C@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid?

The InChIKey is QLVFANMRQMJSDY-GQKDYTIASA-N. The full InChI is InChI=1S/C16H28N2O13/c17-9-13(25)14(6(29-15(9)26)2-28-4-8(21)22)31-16-10(18)12(24)11(23)5(30-16)1-27-3-7(19)20/h5-6,9-16,23-26H,1-4,17-18H2,(H,19,20)(H,21,22)/t5-,6-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid?

2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid has a molecular weight of 456.40 g/mol, XLogP of -5.25, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-2-(carboxymethoxymethyl)-4,6-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 102081296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).