3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid

C15H29N3O9 — CID 86305082

IUPAC3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
SMILESO=C(O)CCN[C@@H]1C(O)[C@H](NCCC(=O)O)[C@H](O)C(NCC(O)CO)[C@@H]1O
InChIInChI=1S/C15H29N3O9/c19-6-7(20)5-18-12-14(26)10(16-3-1-8(21)22)13(25)11(15(12)27)17-4-2-9(23)24/h7,10-20,25-27H,1-6H2,(H,21,22)(H,23,24)/t7?,10-,11+,12?,13?,14-,15+
InChIKeyVXGURGXFJXQFMN-KSYISCNLSA-N
MW395.41 g/mol
LogP-4.74
Rot. Bonds12

About 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid

3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid (PubChem CID 86305082) has the molecular formula C15H29N3O9 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
PubChem CID86305082
Molecular FormulaC15H29N3O9
Molecular Weight395.41 g/mol
Exact Mass395.19
IUPAC Name3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
SMILESO=C(O)CCN[C@@H]1C(O)[C@H](NCCC(=O)O)[C@H](O)C(NCC(O)CO)[C@@H]1O
InChIInChI=1S/C15H29N3O9/c19-6-7(20)5-18-12-14(26)10(16-3-1-8(21)22)13(25)11(15(12)27)17-4-2-9(23)24/h7,10-20,25-27H,1-6H2,(H,21,22)(H,23,24)/t7?,10-,11+,12?,13?,14-,15+
InChIKeyVXGURGXFJXQFMN-KSYISCNLSA-N
XLogP-4.74
TPSA211.84 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 5-4.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The IUPAC name of 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid (CID 86305082) is 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid is O=C(O)CCN[C@@H]1C(O)[C@H](NCCC(=O)O)[C@H](O)C(NCC(O)CO)[C@@H]1O.
What is the InChIKey of 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The InChIKey is VXGURGXFJXQFMN-KSYISCNLSA-N. The full InChI is InChI=1S/C15H29N3O9/c19-6-7(20)5-18-12-14(26)10(16-3-1-8(21)22)13(25)11(15(12)27)17-4-2-9(23)24/h7,10-20,25-27H,1-6H2,(H,21,22)(H,23,24)/t7?,10-,11+,12?,13?,14-,15+.
What are the key properties of 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid has a molecular weight of 395.41 g/mol, XLogP of -4.74, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid is sourced from PubChem (CID 86305082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).