methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate

C13H22N2O9 — CID 101078639

IUPACmethyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](CNC(=O)[C@H]2O[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22N2O9/c1-22-13(21)11-9(19)7(17)5(24-11)3-15-12(20)10-8(18)6(16)4(2-14)23-10/h4-11,16-19H,2-3,14H2,1H3,(H,15,20)/t4-,5-,6-,7-,8+,9+,10+,11+/m1/s1
InChIKeyACXZWECVCXDXQG-CVWMZYDCSA-N
MW350.32 g/mol
LogP-4.79
Rot. Bonds5

About methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate

methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate (PubChem CID 101078639) has the molecular formula C13H22N2O9 and a molecular weight of 350.32 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate
PubChem CID101078639
Molecular FormulaC13H22N2O9
Molecular Weight350.32 g/mol
Exact Mass350.13
IUPAC Namemethyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](CNC(=O)[C@H]2O[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22N2O9/c1-22-13(21)11-9(19)7(17)5(24-11)3-15-12(20)10-8(18)6(16)4(2-14)23-10/h4-11,16-19H,2-3,14H2,1H3,(H,15,20)/t4-,5-,6-,7-,8+,9+,10+,11+/m1/s1
InChIKeyACXZWECVCXDXQG-CVWMZYDCSA-N
XLogP-4.79
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.32
LogP ≤ 5-4.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate 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

(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide
CID 71120958
(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 129100417
(3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide
CID 71120964
methyl (2R,3R,4R,5S,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 6602327
methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 53298717
methyl (6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 59949901
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate
CID 10772412
(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 44538844
(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 102122427
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate (CID 101078639) is methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate is COC(=O)[C@H]1O[C@H](CNC(=O)[C@H]2O[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate?
The InChIKey is ACXZWECVCXDXQG-CVWMZYDCSA-N. The full InChI is InChI=1S/C13H22N2O9/c1-22-13(21)11-9(19)7(17)5(24-11)3-15-12(20)10-8(18)6(16)4(2-14)23-10/h4-11,16-19H,2-3,14H2,1H3,(H,15,20)/t4-,5-,6-,7-,8+,9+,10+,11+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate?
methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate has a molecular weight of 350.32 g/mol, XLogP of -4.79, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate is sourced from PubChem (CID 101078639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).