2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid

C12H23N3O8 — CID 86302705

IUPAC2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NCCO)[C@@H]1O
InChIInChI=1S/C12H23N3O8/c16-2-1-13-7-10(21)8(14-3-5(17)18)12(23)9(11(7)22)15-4-6(19)20/h7-16,21-23H,1-4H2,(H,17,18)(H,19,20)/t7?,8-,9+,10-,11+,12?
InChIKeyOUNHYDMPCYAVKO-BMACOTTCSA-N
MW337.33 g/mol
LogP-4.88
Rot. Bonds9

About 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid

2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid (PubChem CID 86302705) has the molecular formula C12H23N3O8 and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid
PubChem CID86302705
Molecular FormulaC12H23N3O8
Molecular Weight337.33 g/mol
Exact Mass337.15
IUPAC Name2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NCCO)[C@@H]1O
InChIInChI=1S/C12H23N3O8/c16-2-1-13-7-10(21)8(14-3-5(17)18)12(23)9(11(7)22)15-4-6(19)20/h7-16,21-23H,1-4H2,(H,17,18)(H,19,20)/t7?,8-,9+,10-,11+,12?
InChIKeyOUNHYDMPCYAVKO-BMACOTTCSA-N
XLogP-4.88
TPSA191.61 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 5-4.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid (CID 86302705) is 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid is O=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NCCO)[C@@H]1O.
What is the InChIKey of 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid?
The InChIKey is OUNHYDMPCYAVKO-BMACOTTCSA-N. The full InChI is InChI=1S/C12H23N3O8/c16-2-1-13-7-10(21)8(14-3-5(17)18)12(23)9(11(7)22)15-4-6(19)20/h7-16,21-23H,1-4H2,(H,17,18)(H,19,20)/t7?,8-,9+,10-,11+,12?.
What are the key properties of 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid?
2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid has a molecular weight of 337.33 g/mol, XLogP of -4.88, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 86302705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).