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

C13H25N3O8 — CID 123917221

IUPAC2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CNC1C(O)C(NCCCO)C(O)C(NCC(=O)O)C1O
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)
InChIKeyOSNDQJXOQXBCRL-UHFFFAOYSA-N
MW351.36 g/mol
LogP-4.49
Rot. Bonds10

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

2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid (PubChem CID 123917221) has the molecular formula C13H25N3O8 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
PubChem CID123917221
Molecular FormulaC13H25N3O8
Molecular Weight351.36 g/mol
Exact Mass351.16
IUPAC Name2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CNC1C(O)C(NCCCO)C(O)C(NCC(=O)O)C1O
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)
InChIKeyOSNDQJXOQXBCRL-UHFFFAOYSA-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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Related Compounds

3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
CID 86290837
3-[[(1S,3R,4R,6S)-3-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxy-5-(methylamino)cyclohexyl]-methylamino]propanoic acid
CID 86291454
2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]acetic acid
CID 86302705
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
CID 86302707
3-[[(2R,3R,5S,6S)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
CID 86302709
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid
CID 86302711
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid
CID 86302870
2-[[(2S,3S,5R,6R)-3,5-bis(carboxymethylamino)-2,4,6-trihydroxycyclohexyl]amino]-4-hydroxybutanoic acid
CID 86302872
2-[[(1R,3S,4S,6R)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]cyclohexyl]amino]acetic acid
CID 86304909
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid
CID 86304911
3-[[(1S,3R,4R,6S)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]amino]propanoic acid
CID 86305080
3-[[(1R,3S,4S,6R)-3-(2-carboxyethylamino)-5-(2,3-dihydroxypropylamino)-2,4,6-trihydroxycyclohexyl]amino]propanoic acid
CID 86305082

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid (CID 123917221) is 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid is O=C(O)CNC1C(O)C(NCCCO)C(O)C(NCC(=O)O)C1O.
What is the InChIKey of 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid?
The InChIKey is OSNDQJXOQXBCRL-UHFFFAOYSA-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).
What are the key properties of 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid?
2-[[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-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 123917221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).