3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid

C13H23N3O9 — CID 86302709

IUPAC3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
SMILESO=C(O)CCNC1[C@@H](O)[C@@H](NCC(=O)O)C(O)[C@@H](NCC(=O)O)[C@H]1O
InChIInChI=1S/C13H23N3O9/c17-5(18)1-2-14-8-11(23)9(15-3-6(19)20)13(25)10(12(8)24)16-4-7(21)22/h8-16,23-25H,1-4H2,(H,17,18)(H,19,20)(H,21,22)/t8?,9-,10+,11-,12+,13?
InChIKeyUJBHDZBVDFNLKH-NLGNHUGYSA-N
MW365.34 g/mol
LogP-4.40
Rot. Bonds10

About 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid

3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid (PubChem CID 86302709) has the molecular formula C13H23N3O9 and a molecular weight of 365.34 g/mol. Its IUPAC name is 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
PubChem CID86302709
Molecular FormulaC13H23N3O9
Molecular Weight365.34 g/mol
Exact Mass365.14
IUPAC Name3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
SMILESO=C(O)CCNC1[C@@H](O)[C@@H](NCC(=O)O)C(O)[C@@H](NCC(=O)O)[C@H]1O
InChIInChI=1S/C13H23N3O9/c17-5(18)1-2-14-8-11(23)9(15-3-6(19)20)13(25)10(12(8)24)16-4-7(21)22/h8-16,23-25H,1-4H2,(H,17,18)(H,19,20)(H,21,22)/t8?,9-,10+,11-,12+,13?
InChIKeyUJBHDZBVDFNLKH-NLGNHUGYSA-N
XLogP-4.40
TPSA208.68 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 5-4.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid (CID 86302709) is 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid is O=C(O)CCNC1[C@@H](O)[C@@H](NCC(=O)O)C(O)[C@@H](NCC(=O)O)[C@H]1O.
What is the InChIKey of 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The InChIKey is UJBHDZBVDFNLKH-NLGNHUGYSA-N. The full InChI is InChI=1S/C13H23N3O9/c17-5(18)1-2-14-8-11(23)9(15-3-6(19)20)13(25)10(12(8)24)16-4-7(21)22/h8-16,23-25H,1-4H2,(H,17,18)(H,19,20)(H,21,22)/t8?,9-,10+,11-,12+,13?.
What are the key properties of 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid has a molecular weight of 365.34 g/mol, XLogP of -4.40, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid is sourced from PubChem (CID 86302709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).