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

C12H21N3O8 — CID 139567007

IUPAC(2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
SMILESCC(=O)NC1C(NC(=O)C[C@H](N)C(=O)O)OC(CO)C(O)C1O
InChIInChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6?,8?,9?,10?,11?/m0/s1
InChIKeyYTTRPBWEMMPYSW-ANYYLMFCSA-N
MW335.31 g/mol
LogP-4.15
Rot. Bonds6

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

(2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid (PubChem CID 139567007) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
PubChem CID139567007
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name(2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
SMILESCC(=O)NC1C(NC(=O)C[C@H](N)C(=O)O)OC(CO)C(O)C1O
InChIInChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6?,8?,9?,10?,11?/m0/s1
InChIKeyYTTRPBWEMMPYSW-ANYYLMFCSA-N
XLogP-4.15
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 ≤ 5-4.15
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
N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide
CID 54454254
(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-3-hydroxypropanoic acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175012918
N-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 59085141
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 72511715
2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
CID 177468301
(2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid
CID 100927763
N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
CID 10125697
(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
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide;hydrochloride
CID 73011414
N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminodecanamide
CID 59335270

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid (CID 139567007) is (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid is CC(=O)NC1C(NC(=O)C[C@H](N)C(=O)O)OC(CO)C(O)C1O.
What is the InChIKey of (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid?
The InChIKey is YTTRPBWEMMPYSW-ANYYLMFCSA-N. The full InChI is InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6?,8?,9?,10?,11?/m0/s1.
What are the key properties of (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid?
(2S)-4-[[3-acetamido-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 -4.15, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid is sourced from PubChem (CID 139567007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).