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

C12H21N3O8 — CID 123916813

IUPAC(2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
SMILESCC(=O)[C@]1(N)C(NC(=O)C[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H21N3O8/c1-4(17)12(14)9(20)8(19)6(3-16)23-11(12)15-7(18)2-5(13)10(21)22/h5-6,8-9,11,16,19-20H,2-3,13-14H2,1H3,(H,15,18)(H,21,22)/t5-,6+,8+,9-,11?,12+/m0/s1
InChIKeyAUXVMDCYTZTSCG-GZVGUGLXSA-N
MW335.31 g/mol
LogP-4.37
Rot. Bonds6

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

(2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid (PubChem CID 123916813) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
PubChem CID123916813
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name(2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
SMILESCC(=O)[C@]1(N)C(NC(=O)C[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H21N3O8/c1-4(17)12(14)9(20)8(19)6(3-16)23-11(12)15-7(18)2-5(13)10(21)22/h5-6,8-9,11,16,19-20H,2-3,13-14H2,1H3,(H,15,18)(H,21,22)/t5-,6+,8+,9-,11?,12+/m0/s1
InChIKeyAUXVMDCYTZTSCG-GZVGUGLXSA-N
XLogP-4.37
TPSA205.43 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 5-4.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

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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
(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 160868512
2-amino-3-hydroxypropanoic acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175012918
(2S)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoic acid
CID 57411432
(2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid
CID 170600558
(2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid
CID 87989185
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen
CID 165078893
2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 142648969
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide
CID 54454254

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid (CID 123916813) is (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid is CC(=O)[C@]1(N)C(NC(=O)C[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid?
The InChIKey is AUXVMDCYTZTSCG-GZVGUGLXSA-N. The full InChI is InChI=1S/C12H21N3O8/c1-4(17)12(14)9(20)8(19)6(3-16)23-11(12)15-7(18)2-5(13)10(21)22/h5-6,8-9,11,16,19-20H,2-3,13-14H2,1H3,(H,15,18)(H,21,22)/t5-,6+,8+,9-,11?,12+/m0/s1.
What are the key properties of (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid?
(2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid has a molecular weight of 335.31 g/mol, XLogP of -4.37, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid is sourced from PubChem (CID 123916813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).