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

C14H25N3O9 — CID 86290837

IUPAC3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-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)O)[C@@H]1O
InChIInChI=1S/C14H25N3O9/c18-6(19)1-3-15-9-12(24)10(16-4-2-7(20)21)14(26)11(13(9)25)17-5-8(22)23/h9-17,24-26H,1-5H2,(H,18,19)(H,20,21)(H,22,23)/t9-,10+,11?,12?,13-,14+
InChIKeyWAOJMVRWFLHHNS-LHQMGJFGSA-N
MW379.37 g/mol
LogP-4.01
Rot. Bonds11

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

3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid (PubChem CID 86290837) has the molecular formula C14H25N3O9 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
PubChem CID86290837
Molecular FormulaC14H25N3O9
Molecular Weight379.37 g/mol
Exact Mass379.16
IUPAC Name3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-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)O)[C@@H]1O
InChIInChI=1S/C14H25N3O9/c18-6(19)1-3-15-9-12(24)10(16-4-2-7(20)21)14(26)11(13(9)25)17-5-8(22)23/h9-17,24-26H,1-5H2,(H,18,19)(H,20,21)(H,22,23)/t9-,10+,11?,12?,13-,14+
InChIKeyWAOJMVRWFLHHNS-LHQMGJFGSA-N
XLogP-4.01
TPSA208.68 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 5-4.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The IUPAC name of 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid (CID 86290837) is 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-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)O)[C@@H]1O.
What is the InChIKey of 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
The InChIKey is WAOJMVRWFLHHNS-LHQMGJFGSA-N. The full InChI is InChI=1S/C14H25N3O9/c18-6(19)1-3-15-9-12(24)10(16-4-2-7(20)21)14(26)11(13(9)25)17-5-8(22)23/h9-17,24-26H,1-5H2,(H,18,19)(H,20,21)(H,22,23)/t9-,10+,11?,12?,13-,14+.
What are the key properties of 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid?
3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid has a molecular weight of 379.37 g/mol, XLogP of -4.01, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid is sourced from PubChem (CID 86290837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).