(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide

C22H33N3O8 — CID 58183823

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide
SMILESCCC(=O)N[C@H]1C(OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H33N3O8/c1-3-16(27)25-17-19(29)18(28)15(10-26)33-22(17)32-11-12(2)21(31)24-14(20(23)30)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-19,22,26,28-29H,3,9-11H2,1-2H3,(H2,23,30)(H,24,31)(H,25,27)/t12-,14-,15?,17+,18-,19+,22?/m0/s1
InChIKeyJNBHZTJCHXMIMI-ORXLNRMBSA-N
MW467.52 g/mol
LogP-1.81
Rot. Bonds11

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide (PubChem CID 58183823) has the molecular formula C22H33N3O8 and a molecular weight of 467.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide
PubChem CID58183823
Molecular FormulaC22H33N3O8
Molecular Weight467.52 g/mol
Exact Mass467.23
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide
SMILESCCC(=O)N[C@H]1C(OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H33N3O8/c1-3-16(27)25-17-19(29)18(28)15(10-26)33-22(17)32-11-12(2)21(31)24-14(20(23)30)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-19,22,26,28-29H,3,9-11H2,1-2H3,(H2,23,30)(H,24,31)(H,25,27)/t12-,14-,15?,17+,18-,19+,22?/m0/s1
InChIKeyJNBHZTJCHXMIMI-ORXLNRMBSA-N
XLogP-1.81
TPSA180.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 5-1.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide with MolForge

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Related Compounds

[(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 58183813
(2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide
CID 58183802
(2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide
CID 54161622
benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
CID 71155331
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4-methylpentanamide
CID 10418103
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 20611016

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide (CID 58183823) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide is CCC(=O)N[C@H]1C(OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide?
The InChIKey is JNBHZTJCHXMIMI-ORXLNRMBSA-N. The full InChI is InChI=1S/C22H33N3O8/c1-3-16(27)25-17-19(29)18(28)15(10-26)33-22(17)32-11-12(2)21(31)24-14(20(23)30)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-19,22,26,28-29H,3,9-11H2,1-2H3,(H2,23,30)(H,24,31)(H,25,27)/t12-,14-,15?,17+,18-,19+,22?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide has a molecular weight of 467.52 g/mol, XLogP of -1.81, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide is sourced from PubChem (CID 58183823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).