(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid

C14H22N2O8 — CID 146597148

IUPAC(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H22N2O8/c1-5(13(20)21)15-12(19)6(2)23-11-9(16-7(3)17)14-22-4-8(24-14)10(11)18/h5-6,8-11,14,18H,4H2,1-3H3,(H,15,19)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,11+,14+/m0/s1
InChIKeyIBMCIGKWZYVHGV-RSQHYNSWSA-N
MW346.34 g/mol
LogP-2.03
Rot. Bonds6

About (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid (PubChem CID 146597148) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid
PubChem CID146597148
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H22N2O8/c1-5(13(20)21)15-12(19)6(2)23-11-9(16-7(3)17)14-22-4-8(24-14)10(11)18/h5-6,8-11,14,18H,4H2,1-3H3,(H,15,19)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,11+,14+/m0/s1
InChIKeyIBMCIGKWZYVHGV-RSQHYNSWSA-N
XLogP-2.03
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanamide
CID 50930450
(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
CID 71737818
N-[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 14308166
N-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetamide
CID 57197157
(2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
CID 102483479
(2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid
CID 50918844
(2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
CID 122222954
azanium (2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate
CID 10970944
N-[(1S,2S,3S,4R,5R)-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetamide
CID 131123221
(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 10962454
2-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid
CID 168511072
N-[(1R,2S,3R,4S,5R)-2-ethoxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 102244861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid (CID 146597148) is (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid is CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid?
The InChIKey is IBMCIGKWZYVHGV-RSQHYNSWSA-N. The full InChI is InChI=1S/C14H22N2O8/c1-5(13(20)21)15-12(19)6(2)23-11-9(16-7(3)17)14-22-4-8(24-14)10(11)18/h5-6,8-11,14,18H,4H2,1-3H3,(H,15,19)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,11+,14+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid has a molecular weight of 346.34 g/mol, XLogP of -2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoic acid is sourced from PubChem (CID 146597148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).