4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid

C10H19NO4 — CID 121226816

IUPAC4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid
SMILESNC1(CCCC(=O)O)[C@H](O)CCC[C@@H]1O
InChIInChI=1S/C10H19NO4/c11-10(6-2-5-9(14)15)7(12)3-1-4-8(10)13/h7-8,12-13H,1-6,11H2,(H,14,15)/t7-,8+,10?
InChIKeyJULPOYUVLAPGKI-JWHQNHQBSA-N
MW217.26 g/mol
LogP-0.16
Rot. Bonds4

About 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid

4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid (PubChem CID 121226816) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid
PubChem CID121226816
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid
SMILESNC1(CCCC(=O)O)[C@H](O)CCC[C@@H]1O
InChIInChI=1S/C10H19NO4/c11-10(6-2-5-9(14)15)7(12)3-1-4-8(10)13/h7-8,12-13H,1-6,11H2,(H,14,15)/t7-,8+,10?
InChIKeyJULPOYUVLAPGKI-JWHQNHQBSA-N
XLogP-0.16
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid?
The IUPAC name of 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid (CID 121226816) is 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid.
What is the SMILES notation for 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid?
The canonical SMILES for 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid is NC1(CCCC(=O)O)[C@H](O)CCC[C@@H]1O.
What is the InChIKey of 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid?
The InChIKey is JULPOYUVLAPGKI-JWHQNHQBSA-N. The full InChI is InChI=1S/C10H19NO4/c11-10(6-2-5-9(14)15)7(12)3-1-4-8(10)13/h7-8,12-13H,1-6,11H2,(H,14,15)/t7-,8+,10?.
What are the key properties of 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid?
4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid has a molecular weight of 217.26 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid is sourced from PubChem (CID 121226816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).