(2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C15H28N2O9 — CID 67882968

IUPAC(2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESNCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C15H28N2O9/c16-5-3-1-2-4-10(21)17-11-8(19)6-15(25,14(23)24)26-13(11)12(22)9(20)7-18/h8-9,11-13,18-20,22,25H,1-7,16H2,(H,17,21)(H,23,24)/t8-,9+,11+,12+,13+,15-/m0/s1
InChIKeyVOATVDAOAWCXSU-BTIXGSHYSA-N
MW380.39 g/mol
LogP-3.37
Rot. Bonds10

About (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 67882968) has the molecular formula C15H28N2O9 and a molecular weight of 380.39 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID67882968
Molecular FormulaC15H28N2O9
Molecular Weight380.39 g/mol
Exact Mass380.18
IUPAC Name(2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESNCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C15H28N2O9/c16-5-3-1-2-4-10(21)17-11-8(19)6-15(25,14(23)24)26-13(11)12(22)9(20)7-18/h8-9,11-13,18-20,22,25H,1-7,16H2,(H,17,21)(H,23,24)/t8-,9+,11+,12+,13+,15-/m0/s1
InChIKeyVOATVDAOAWCXSU-BTIXGSHYSA-N
XLogP-3.37
TPSA202.80 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 5-3.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6R)-5-(butanoylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174311492
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 121291148
2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 59859479
(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140519837
(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174500993
(4S,5R,6R)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174495811
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 67882968) is (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is NCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is VOATVDAOAWCXSU-BTIXGSHYSA-N. The full InChI is InChI=1S/C15H28N2O9/c16-5-3-1-2-4-10(21)17-11-8(19)6-15(25,14(23)24)26-13(11)12(22)9(20)7-18/h8-9,11-13,18-20,22,25H,1-7,16H2,(H,17,21)(H,23,24)/t8-,9+,11+,12+,13+,15-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 380.39 g/mol, XLogP of -3.37, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 67882968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).