[(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride

C15H29ClN2O7 — CID 138685166

IUPAC[(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(N)C(C)C.Cl
InChIInChI=1S/C15H28N2O7.ClH/c1-4-5-9(19)17-11-13(24-14(21)10(16)7(2)3)12(20)8(6-18)23-15(11)22;/h7-8,10-13,15,18,20,22H,4-6,16H2,1-3H3,(H,17,19);1H/t8-,10?,11-,12-,13-,15?;/m1./s1
InChIKeyLVAXMJUSAGCZEE-OTJMTDIDSA-N
MW384.86 g/mol
LogP-1.34
Rot. Bonds7

About [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride

[(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride (PubChem CID 138685166) has the molecular formula C15H29ClN2O7 and a molecular weight of 384.86 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride
PubChem CID138685166
Molecular FormulaC15H29ClN2O7
Molecular Weight384.86 g/mol
Exact Mass384.17
IUPAC Name[(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(N)C(C)C.Cl
InChIInChI=1S/C15H28N2O7.ClH/c1-4-5-9(19)17-11-13(24-14(21)10(16)7(2)3)12(20)8(6-18)23-15(11)22;/h7-8,10-13,15,18,20,22H,4-6,16H2,1-3H3,(H,17,19);1H/t8-,10?,11-,12-,13-,15?;/m1./s1
InChIKeyLVAXMJUSAGCZEE-OTJMTDIDSA-N
XLogP-1.34
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(3S)-3-amino-2,4-dimethylpentan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 139295404
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
N-[(2S,3R,4R,5S,6R)-4-(4-amino-4-formylhexan-2-yl)oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 173398003
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 159537443
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101412988
N-[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]-3-methylbutanamide
CID 141343492
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide
CID 91314025
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
CID 18640662

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride (CID 138685166) is [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride is CCCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(N)C(C)C.Cl.
What is the InChIKey of [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is LVAXMJUSAGCZEE-OTJMTDIDSA-N. The full InChI is InChI=1S/C15H28N2O7.ClH/c1-4-5-9(19)17-11-13(24-14(21)10(16)7(2)3)12(20)8(6-18)23-15(11)22;/h7-8,10-13,15,18,20,22H,4-6,16H2,1-3H3,(H,17,19);1H/t8-,10?,11-,12-,13-,15?;/m1./s1.
What are the key properties of [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride?
[(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 384.86 g/mol, XLogP of -1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 138685166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).