2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid

C13H25N3O8 — CID 86302707

IUPAC2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NCCCO)[C@@H]1O
InChIInChI=1S/C13H25N3O8/c17-3-1-2-14-8-11(22)9(15-4-6(18)19)13(24)10(12(8)23)16-5-7(20)21/h8-17,22-24H,1-5H2,(H,18,19)(H,20,21)/t8?,9-,10+,11-,12+,13?
InChIKeyOSNDQJXOQXBCRL-NLGNHUGYSA-N
MW351.36 g/mol
LogP-4.49
Rot. Bonds10

About 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid

2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid (PubChem CID 86302707) has the molecular formula C13H25N3O8 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
PubChem CID86302707
Molecular FormulaC13H25N3O8
Molecular Weight351.36 g/mol
Exact Mass351.16
IUPAC Name2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NCCCO)[C@@H]1O
InChIInChI=1S/C13H25N3O8/c17-3-1-2-14-8-11(22)9(15-4-6(18)19)13(24)10(12(8)23)16-5-7(20)21/h8-17,22-24H,1-5H2,(H,18,19)(H,20,21)/t8?,9-,10+,11-,12+,13?
InChIKeyOSNDQJXOQXBCRL-NLGNHUGYSA-N
XLogP-4.49
TPSA191.61 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 5-4.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid (CID 86302707) is 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid is O=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NCCCO)[C@@H]1O.
What is the InChIKey of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid?
The InChIKey is OSNDQJXOQXBCRL-NLGNHUGYSA-N. The full InChI is InChI=1S/C13H25N3O8/c17-3-1-2-14-8-11(22)9(15-4-6(18)19)13(24)10(12(8)23)16-5-7(20)21/h8-17,22-24H,1-5H2,(H,18,19)(H,20,21)/t8?,9-,10+,11-,12+,13?.
What are the key properties of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid?
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid has a molecular weight of 351.36 g/mol, XLogP of -4.49, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 86302707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).