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

C14H25N3O10 — CID 86302872

IUPAC2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CCO)C(=O)O)[C@@H]1O
InChIInChI=1S/C14H25N3O10/c18-2-1-5(14(26)27)17-10-12(24)8(15-3-6(19)20)11(23)9(13(10)25)16-4-7(21)22/h5,8-13,15-18,23-25H,1-4H2,(H,19,20)(H,21,22)(H,26,27)/t5?,8-,9+,10?,11?,12-,13+
InChIKeyUWCBBPWFHAFCNH-YULPXAIASA-N
MW395.37 g/mol
LogP-5.04
Rot. Bonds11

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

2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid (PubChem CID 86302872) has the molecular formula C14H25N3O10 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid
PubChem CID86302872
Molecular FormulaC14H25N3O10
Molecular Weight395.37 g/mol
Exact Mass395.15
IUPAC Name2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CCO)C(=O)O)[C@@H]1O
InChIInChI=1S/C14H25N3O10/c18-2-1-5(14(26)27)17-10-12(24)8(15-3-6(19)20)11(23)9(13(10)25)16-4-7(21)22/h5,8-13,15-18,23-25H,1-4H2,(H,19,20)(H,21,22)(H,26,27)/t5?,8-,9+,10?,11?,12-,13+
InChIKeyUWCBBPWFHAFCNH-YULPXAIASA-N
XLogP-5.04
TPSA228.91 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 5-5.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid (CID 86302872) is 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid is O=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CCO)C(=O)O)[C@@H]1O.
What is the InChIKey of 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid?
The InChIKey is UWCBBPWFHAFCNH-YULPXAIASA-N. The full InChI is InChI=1S/C14H25N3O10/c18-2-1-5(14(26)27)17-10-12(24)8(15-3-6(19)20)11(23)9(13(10)25)16-4-7(21)22/h5,8-13,15-18,23-25H,1-4H2,(H,19,20)(H,21,22)(H,26,27)/t5?,8-,9+,10?,11?,12-,13+.
What are the key properties of 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid?
2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid has a molecular weight of 395.37 g/mol, XLogP of -5.04, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 86302872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).