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

C17H29N3O10 — CID 154810030

IUPAC(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@H]1C(N(C(=O)OC(C)(C)C)[C@@H](CC(N)=O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H29N3O10/c1-7(22)19-11-13(25)12(24)9(6-21)29-14(11)20(16(28)30-17(2,3)4)8(15(26)27)5-10(18)23/h8-9,11-14,21,24-25H,5-6H2,1-4H3,(H2,18,23)(H,19,22)(H,26,27)/t8-,9+,11+,12+,13+,14?/m0/s1
InChIKeyGMPMXQXNJRFGOY-GGJCGPMHSA-N
MW435.43 g/mol
LogP-2.50
Rot. Bonds7

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

(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 154810030) has the molecular formula C17H29N3O10 and a molecular weight of 435.43 g/mol. Its IUPAC name is (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid
PubChem CID154810030
Molecular FormulaC17H29N3O10
Molecular Weight435.43 g/mol
Exact Mass435.19
IUPAC Name(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@H]1C(N(C(=O)OC(C)(C)C)[C@@H](CC(N)=O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H29N3O10/c1-7(22)19-11-13(25)12(24)9(6-21)29-14(11)20(16(28)30-17(2,3)4)8(15(26)27)5-10(18)23/h8-9,11-14,21,24-25H,5-6H2,1-4H3,(H2,18,23)(H,19,22)(H,26,27)/t8-,9+,11+,12+,13+,14?/m0/s1
InChIKeyGMPMXQXNJRFGOY-GGJCGPMHSA-N
XLogP-2.50
TPSA208.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 5-2.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
CID 177468301
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
CID 148990627
N-[(3R)-2-tert-butyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130402782
(4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 175691997
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2R,3R,4R,5S,6R)-2-[3-aminopropyl(methoxy)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 122224356
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
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2S,3R,4R,5R,6R)-2-(2,2-dimethylpropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 169019001

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid (CID 154810030) is (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid is CC(=O)N[C@H]1C(N(C(=O)OC(C)(C)C)[C@@H](CC(N)=O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is GMPMXQXNJRFGOY-GGJCGPMHSA-N. The full InChI is InChI=1S/C17H29N3O10/c1-7(22)19-11-13(25)12(24)9(6-21)29-14(11)20(16(28)30-17(2,3)4)8(15(26)27)5-10(18)23/h8-9,11-14,21,24-25H,5-6H2,1-4H3,(H2,18,23)(H,19,22)(H,26,27)/t8-,9+,11+,12+,13+,14?/m0/s1.
What are the key properties of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid?
(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 435.43 g/mol, XLogP of -2.50, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 154810030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).