(3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide

C12H21N3O8 — CID 141228215

IUPAC(3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide
SMILES[2H]CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)C(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C12H21N3O8/c1-4(17)15-10-9(20)8(19)6(3-16)23-12(10,22)11(21)5(13)2-7(14)18/h5-6,8-10,16,19-20,22H,2-3,13H2,1H3,(H2,14,18)(H,15,17)/t5-,6+,8+,9-,10+,12?/m0/s1/i1D
InChIKeyKOEDKYUCVJMCBF-MRPNVFAXSA-N
MW336.32 g/mol
LogP-4.94
Rot. Bonds7

About (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide

(3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide (PubChem CID 141228215) has the molecular formula C12H21N3O8 and a molecular weight of 336.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide
PubChem CID141228215
Molecular FormulaC12H21N3O8
Molecular Weight336.32 g/mol
Exact Mass336.14
IUPAC Name(3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide
SMILES[2H]CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)C(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C12H21N3O8/c1-4(17)15-10-9(20)8(19)6(3-16)23-12(10,22)11(21)5(13)2-7(14)18/h5-6,8-10,16,19-20,22H,2-3,13H2,1H3,(H2,14,18)(H,15,17)/t5-,6+,8+,9-,10+,12?/m0/s1/i1D
InChIKeyKOEDKYUCVJMCBF-MRPNVFAXSA-N
XLogP-4.94
TPSA205.43 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 5-4.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide?
The IUPAC name of (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide (CID 141228215) is (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide.
What is the SMILES notation for (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide?
The canonical SMILES for (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide is [2H]CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)C(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide?
The InChIKey is KOEDKYUCVJMCBF-MRPNVFAXSA-N. The full InChI is InChI=1S/C12H21N3O8/c1-4(17)15-10-9(20)8(19)6(3-16)23-12(10,22)11(21)5(13)2-7(14)18/h5-6,8-10,16,19-20,22H,2-3,13H2,1H3,(H2,14,18)(H,15,17)/t5-,6+,8+,9-,10+,12?/m0/s1/i1D.
What are the key properties of (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide?
(3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide has a molecular weight of 336.32 g/mol, XLogP of -4.94, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 141228215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).