2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid

C14H24N2O9 — CID 156963527

IUPAC2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
SMILESCC(=O)N(C(C)C(=O)O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N
InChIInChI=1S/C14H24N2O9/c1-5(13(20)21)16(7(3)18)12-9(15)11(24-6(2)14(22)23)10(19)8(4-17)25-12/h5-6,8-12,17,19H,4,15H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBHFOXNINBMQQOR-UHFFFAOYSA-N
MW364.35 g/mol
LogP-2.43
Rot. Bonds7

About 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid

2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid (PubChem CID 156963527) has the molecular formula C14H24N2O9 and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
PubChem CID156963527
Molecular FormulaC14H24N2O9
Molecular Weight364.35 g/mol
Exact Mass364.15
IUPAC Name2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
SMILESCC(=O)N(C(C)C(=O)O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N
InChIInChI=1S/C14H24N2O9/c1-5(13(20)21)16(7(3)18)12-9(15)11(24-6(2)14(22)23)10(19)8(4-17)25-12/h5-6,8-12,17,19H,4,15H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBHFOXNINBMQQOR-UHFFFAOYSA-N
XLogP-2.43
TPSA179.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3S,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 126968561
2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid
CID 174646843
(2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 142450264
(2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid
CID 90830548
(2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid
CID 67247519
(2R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
N-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylacetamide
CID 54363629
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(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
(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid
CID 67254650
2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 155125824

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid?
The IUPAC name of 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid (CID 156963527) is 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid is CC(=O)N(C(C)C(=O)O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N.
What is the InChIKey of 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid?
The InChIKey is BHFOXNINBMQQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O9/c1-5(13(20)21)16(7(3)18)12-9(15)11(24-6(2)14(22)23)10(19)8(4-17)25-12/h5-6,8-12,17,19H,4,15H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid?
2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid has a molecular weight of 364.35 g/mol, XLogP of -2.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid is sourced from PubChem (CID 156963527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).