(3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid

C14H25NO9 — CID 153301806

IUPAC(3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)[C@@H](OC)[C@H](O)[C@H]1OCCCCC(N)C(=O)O
InChIInChI=1S/C14H25NO9/c1-21-9-8(16)10(14(22-2)24-11(9)13(19)20)23-6-4-3-5-7(15)12(17)18/h7-11,14,16H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/t7?,8-,9-,10+,11?,14?/m0/s1
InChIKeyMNHSZZMLLGYZGY-VATARPGRSA-N
MW351.35 g/mol
LogP-1.21
Rot. Bonds10

About (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid

(3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid (PubChem CID 153301806) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
PubChem CID153301806
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name(3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)[C@@H](OC)[C@H](O)[C@H]1OCCCCC(N)C(=O)O
InChIInChI=1S/C14H25NO9/c1-21-9-8(16)10(14(22-2)24-11(9)13(19)20)23-6-4-3-5-7(15)12(17)18/h7-11,14,16H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/t7?,8-,9-,10+,11?,14?/m0/s1
InChIKeyMNHSZZMLLGYZGY-VATARPGRSA-N
XLogP-1.21
TPSA157.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
CID 153301820
2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
CID 157175711
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
(2S,3S,4S,5R,6S)-4-hydroxy-3,5,6-trimethoxyoxane-2-carboxamide
CID 22215484
CID 131878561
CID 131878561
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid
CID 141398143
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-5-methoxypentanoic acid
CID 18361135
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid (CID 153301806) is (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid is COC1OC(C(=O)O)[C@@H](OC)[C@H](O)[C@H]1OCCCCC(N)C(=O)O.
What is the InChIKey of (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid?
The InChIKey is MNHSZZMLLGYZGY-VATARPGRSA-N. The full InChI is InChI=1S/C14H25NO9/c1-21-9-8(16)10(14(22-2)24-11(9)13(19)20)23-6-4-3-5-7(15)12(17)18/h7-11,14,16H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/t7?,8-,9-,10+,11?,14?/m0/s1.
What are the key properties of (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid?
(3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of -1.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 153301806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).