3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid

C15H29N3O7 — CID 86291454

IUPAC3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid
SMILESCNC1[C@@H](O)[C@@H](N(C)CCC(=O)O)C(O)[C@@H](N(C)CCC(=O)O)[C@H]1O
InChIInChI=1S/C15H29N3O7/c1-16-10-13(23)11(17(2)6-4-8(19)20)15(25)12(14(10)24)18(3)7-5-9(21)22/h10-16,23-25H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t10?,11-,12+,13-,14+,15?
InChIKeyJRLHWEFVTSSRMY-BHOIJHMLSA-N
MW363.41 g/mol
LogP-2.78
Rot. Bonds9

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

3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid (PubChem CID 86291454) has the molecular formula C15H29N3O7 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid
PubChem CID86291454
Molecular FormulaC15H29N3O7
Molecular Weight363.41 g/mol
Exact Mass363.20
IUPAC Name3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid
SMILESCNC1[C@@H](O)[C@@H](N(C)CCC(=O)O)C(O)[C@@H](N(C)CCC(=O)O)[C@H]1O
InChIInChI=1S/C15H29N3O7/c1-16-10-13(23)11(17(2)6-4-8(19)20)15(25)12(14(10)24)18(3)7-5-9(21)22/h10-16,23-25H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t10?,11-,12+,13-,14+,15?
InChIKeyJRLHWEFVTSSRMY-BHOIJHMLSA-N
XLogP-2.78
TPSA153.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid (CID 86291454) is 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid is CNC1[C@@H](O)[C@@H](N(C)CCC(=O)O)C(O)[C@@H](N(C)CCC(=O)O)[C@H]1O.
What is the InChIKey of 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid?
The InChIKey is JRLHWEFVTSSRMY-BHOIJHMLSA-N. The full InChI is InChI=1S/C15H29N3O7/c1-16-10-13(23)11(17(2)6-4-8(19)20)15(25)12(14(10)24)18(3)7-5-9(21)22/h10-16,23-25H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t10?,11-,12+,13-,14+,15?.
What are the key properties of 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid?
3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid has a molecular weight of 363.41 g/mol, XLogP of -2.78, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid is sourced from PubChem (CID 86291454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).