(2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C15H19NO7 — CID 101030208

IUPAC(2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESC=Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1
InChIInChI=1S/C15H19NO7/c1-2-8-3-5-9(6-4-8)7-16-14(21)12(19)10(17)11(18)13(20)15(22)23/h2-6,10-13,17-20H,1,7H2,(H,16,21)(H,22,23)/t10-,11+,12+,13-/m0/s1
InChIKeyXTDWIMRUVBRONW-LOWDOPEQSA-N
MW325.32 g/mol
LogP-1.53
Rot. Bonds8

About (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 101030208) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID101030208
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESC=Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1
InChIInChI=1S/C15H19NO7/c1-2-8-3-5-9(6-4-8)7-16-14(21)12(19)10(17)11(18)13(20)15(22)23/h2-6,10-13,17-20H,1,7H2,(H,16,21)(H,22,23)/t10-,11+,12+,13-/m0/s1
InChIKeyXTDWIMRUVBRONW-LOWDOPEQSA-N
XLogP-1.53
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid with MolForge

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Related Compounds

(2S,3S,4R,5R)-N-[(4-ethenylphenyl)methyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 101019303
N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide
CID 59550018
(2S,3R)-N-benzyl-3-hydrazinyl-2-hydroxybutanamide
CID 71428235
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 173404118
(2S,3R)-N-benzyl-2,3-dihydroxy-3-phenylpropanamide
CID 71048663
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 154615113
dichloropalladium;bis((2R,3S,4R,5R)-N-[(4-diphenylphosphanylphenyl)methyl]-2,3,4,5,6-pentahydroxyhexanamide)
CID 11434748
(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221641
N-[(4-ethenylphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 173138199
(2R)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]propanamide;hydrochloride
CID 119297040

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 101030208) is (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is C=Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is XTDWIMRUVBRONW-LOWDOPEQSA-N. The full InChI is InChI=1S/C15H19NO7/c1-2-8-3-5-9(6-4-8)7-16-14(21)12(19)10(17)11(18)13(20)15(22)23/h2-6,10-13,17-20H,1,7H2,(H,16,21)(H,22,23)/t10-,11+,12+,13-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 325.32 g/mol, XLogP of -1.53, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-6-[(4-ethenylphenyl)methylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 101030208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).