2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid

C12H21N3O8 — CID 177468301

IUPAC2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)NC1C(NC(CC(N)=O)C(=O)O)O[C@H](CO)[C@@H](O)C1O
InChIInChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-5(12(21)22)2-7(13)18/h5-6,8-11,15-16,19-20H,2-3H2,1H3,(H2,13,18)(H,14,17)(H,21,22)/t5?,6-,8?,9-,10?,11?/m1/s1
InChIKeyVSJCWFOIYIGHFO-GYPOWOKGSA-N
MW335.31 g/mol
LogP-4.15
Rot. Bonds7

About 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid

2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 177468301) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
PubChem CID177468301
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)NC1C(NC(CC(N)=O)C(=O)O)O[C@H](CO)[C@@H](O)C1O
InChIInChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-5(12(21)22)2-7(13)18/h5-6,8-11,15-16,19-20H,2-3H2,1H3,(H2,13,18)(H,14,17)(H,21,22)/t5?,6-,8?,9-,10?,11?/m1/s1
InChIKeyVSJCWFOIYIGHFO-GYPOWOKGSA-N
XLogP-4.15
TPSA191.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 5-4.15
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
N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide
CID 54454254
(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
CID 91155439
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide;hydrochloride
CID 73011414
(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid
CID 42597871
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid
CID 67254650
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
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 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid (CID 177468301) is 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid is CC(=O)NC1C(NC(CC(N)=O)C(=O)O)O[C@H](CO)[C@@H](O)C1O.
What is the InChIKey of 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is VSJCWFOIYIGHFO-GYPOWOKGSA-N. The full InChI is InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-5(12(21)22)2-7(13)18/h5-6,8-11,15-16,19-20H,2-3H2,1H3,(H2,13,18)(H,14,17)(H,21,22)/t5?,6-,8?,9-,10?,11?/m1/s1.
What are the key properties of 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid?
2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 335.31 g/mol, XLogP of -4.15, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 177468301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).