N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide

C12H21N3O8 — CID 54454254

IUPACN'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CC(O)C(N)=O
InChIInChI=1S/C12H21N3O8/c1-4(17)14-8-10(21)9(20)6(3-16)23-12(8)15-7(19)2-5(18)11(13)22/h5-6,8-10,12,16,18,20-21H,2-3H2,1H3,(H2,13,22)(H,14,17)(H,15,19)/t5?,6-,8-,9-,10-,12-/m1/s1
InChIKeyWXBMOTILGADIIG-UMUUVMFNSA-N
MW335.31 g/mol
LogP-4.72
Rot. Bonds6

About N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide

N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide (PubChem CID 54454254) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide.

Molecular Properties

Compound NameN'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide
PubChem CID54454254
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC NameN'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CC(O)C(N)=O
InChIInChI=1S/C12H21N3O8/c1-4(17)14-8-10(21)9(20)6(3-16)23-12(8)15-7(19)2-5(18)11(13)22/h5-6,8-10,12,16,18,20-21H,2-3H2,1H3,(H2,13,22)(H,14,17)(H,15,19)/t5?,6-,8-,9-,10-,12-/m1/s1
InChIKeyWXBMOTILGADIIG-UMUUVMFNSA-N
XLogP-4.72
TPSA191.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 5-4.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-4-[[(2R,3S,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 124552791
(2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 139567007
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 72511715
N-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 59085141
2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
CID 177468301
N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
CID 10125697
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide;hydrochloride
CID 73011414
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide?
The IUPAC name of N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide (CID 54454254) is N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide.
What is the SMILES notation for N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide?
The canonical SMILES for N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CC(O)C(N)=O.
What is the InChIKey of N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide?
The InChIKey is WXBMOTILGADIIG-UMUUVMFNSA-N. The full InChI is InChI=1S/C12H21N3O8/c1-4(17)14-8-10(21)9(20)6(3-16)23-12(8)15-7(19)2-5(18)11(13)22/h5-6,8-10,12,16,18,20-21H,2-3H2,1H3,(H2,13,22)(H,14,17)(H,15,19)/t5?,6-,8-,9-,10-,12-/m1/s1.
What are the key properties of N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide?
N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide has a molecular weight of 335.31 g/mol, XLogP of -4.72, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide is sourced from PubChem (CID 54454254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).