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

C14H27N3O8 — CID 86305080

IUPAC3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid
SMILESO=C(O)CCN[C@@H]1C(O)[C@H](NCCC(=O)O)[C@H](O)C(NCCO)[C@@H]1O
InChIInChI=1S/C14H27N3O8/c18-6-5-17-11-13(24)9(15-3-1-7(19)20)12(23)10(14(11)25)16-4-2-8(21)22/h9-18,23-25H,1-6H2,(H,19,20)(H,21,22)/t9-,10+,11?,12?,13-,14+
InChIKeyZNBSHHJPSMFDKG-LHQMGJFGSA-N
MW365.38 g/mol
LogP-4.10
Rot. Bonds11

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

3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid (PubChem CID 86305080) has the molecular formula C14H27N3O8 and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid
PubChem CID86305080
Molecular FormulaC14H27N3O8
Molecular Weight365.38 g/mol
Exact Mass365.18
IUPAC Name3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid
SMILESO=C(O)CCN[C@@H]1C(O)[C@H](NCCC(=O)O)[C@H](O)C(NCCO)[C@@H]1O
InChIInChI=1S/C14H27N3O8/c18-6-5-17-11-13(24)9(15-3-1-7(19)20)12(23)10(14(11)25)16-4-2-8(21)22/h9-18,23-25H,1-6H2,(H,19,20)(H,21,22)/t9-,10+,11?,12?,13-,14+
InChIKeyZNBSHHJPSMFDKG-LHQMGJFGSA-N
XLogP-4.10
TPSA191.61 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 5-4.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid?
The IUPAC name of 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid (CID 86305080) is 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid is O=C(O)CCN[C@@H]1C(O)[C@H](NCCC(=O)O)[C@H](O)C(NCCO)[C@@H]1O.
What is the InChIKey of 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid?
The InChIKey is ZNBSHHJPSMFDKG-LHQMGJFGSA-N. The full InChI is InChI=1S/C14H27N3O8/c18-6-5-17-11-13(24)9(15-3-1-7(19)20)12(23)10(14(11)25)16-4-2-8(21)22/h9-18,23-25H,1-6H2,(H,19,20)(H,21,22)/t9-,10+,11?,12?,13-,14+.
What are the key properties of 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid?
3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid has a molecular weight of 365.38 g/mol, XLogP of -4.10, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 86305080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).