(3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H32N2O11 — CID 127021267

IUPAC(3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1cc(CN[C@@H]2COC[C@H]2Cc2cc(C)no2)cc(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H24N2O4.C6H8O7/c1-12-4-17(24-20-12)7-14-10-23-11-18(14)19-9-13-5-15(21-2)8-16(6-13)22-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8,14,18-19H,7,9-11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t14-,18-;/m1./s1
InChIKeyGMKAOWWCJDHXOF-KEZWHQCISA-N
MW524.52 g/mol
LogP1.10
Rot. Bonds12

About (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

(3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 127021267) has the molecular formula C24H32N2O11 and a molecular weight of 524.52 g/mol. Its IUPAC name is (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID127021267
Molecular FormulaC24H32N2O11
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Name(3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1cc(CN[C@@H]2COC[C@H]2Cc2cc(C)no2)cc(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H24N2O4.C6H8O7/c1-12-4-17(24-20-12)7-14-10-23-11-18(14)19-9-13-5-15(21-2)8-16(6-13)22-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8,14,18-19H,7,9-11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t14-,18-;/m1./s1
InChIKeyGMKAOWWCJDHXOF-KEZWHQCISA-N
XLogP1.10
TPSA197.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 127021267) is (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1cc(CN[C@@H]2COC[C@H]2Cc2cc(C)no2)cc(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is GMKAOWWCJDHXOF-KEZWHQCISA-N. The full InChI is InChI=1S/C18H24N2O4.C6H8O7/c1-12-4-17(24-20-12)7-14-10-23-11-18(14)19-9-13-5-15(21-2)8-16(6-13)22-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8,14,18-19H,7,9-11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t14-,18-;/m1./s1.
What are the key properties of (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
(3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 524.52 g/mol, XLogP of 1.10, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 127021267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).