bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

C22H32N2O8 — CID 173404118

IUPACbis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCNCc1ccccc1.CNCc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C8H11N.C6H10O8/c2*1-9-7-8-5-3-2-4-6-8;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*2-6,9H,7H2,1H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2-,3-,4+/m..0/s1
InChIKeyQTUBJTVXUDSICY-FWOLZTCBSA-N
MW452.50 g/mol
LogP-0.59
Rot. Bonds9

About bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 173404118) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

Compound Namebis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
PubChem CID173404118
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Namebis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCNCc1ccccc1.CNCc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C8H11N.C6H10O8/c2*1-9-7-8-5-3-2-4-6-8;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*2-6,9H,7H2,1H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2-,3-,4+/m..0/s1
InChIKeyQTUBJTVXUDSICY-FWOLZTCBSA-N
XLogP-0.59
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 5-0.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-1-phenylmethanamine;2,3-dihydroxybutanedioic acid
CID 175540511
borane;N-methyl-1-phenylmethanamine
CID 134979061
N-methyl-1-phenylmethanamine;hydrate;hydrochloride
CID 174315758
N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid
CID 162320499
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate
CID 172680795
(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine
CID 171506749
3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 21219515
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 18655941
N-methyl-1-[4-(2-phenylethyl)phenyl]methanamine
CID 21395132
ethane;formaldehyde;N-methyl-1-phenylmethanamine;methylsulfanylmethane
CID 143717501
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
4-(benzylamino)-3-hydroxy-5-phenylpentan-2-one
CID 18716186

Frequently Asked Questions

What is the IUPAC name of bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The IUPAC name of bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (CID 173404118) is bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.
What is the SMILES notation for bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The canonical SMILES for bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is CNCc1ccccc1.CNCc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The InChIKey is QTUBJTVXUDSICY-FWOLZTCBSA-N. The full InChI is InChI=1S/2C8H11N.C6H10O8/c2*1-9-7-8-5-3-2-4-6-8;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*2-6,9H,7H2,1H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2-,3-,4+/m..0/s1.
What are the key properties of bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 452.50 g/mol, XLogP of -0.59, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 173404118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).