(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid

C21H25NO3 — CID 72949507

IUPAC(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
SMILESC/C=C/[C@@H](C(O)C(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-10-19(20(23)21(24)25)22(15-17-11-6-4-7-12-17)16(2)18-13-8-5-9-14-18/h3-14,16,19-20,23H,15H2,1-2H3,(H,24,25)/b10-3+/t16-,19-,20?/m0/s1
InChIKeyCTKIAQZDBYCZDY-QRENFYGISA-N
MW339.44 g/mol
LogP3.64
Rot. Bonds8

About (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid

(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid (PubChem CID 72949507) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
PubChem CID72949507
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
SMILESC/C=C/[C@@H](C(O)C(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-10-19(20(23)21(24)25)22(15-17-11-6-4-7-12-17)16(2)18-13-8-5-9-14-18/h3-14,16,19-20,23H,15H2,1-2H3,(H,24,25)/b10-3+/t16-,19-,20?/m0/s1
InChIKeyCTKIAQZDBYCZDY-QRENFYGISA-N
XLogP3.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-2-phenylacetaldehyde
CID 101191724
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
CID 54257950
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid?
The IUPAC name of (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid (CID 72949507) is (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid.
What is the SMILES notation for (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid?
The canonical SMILES for (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid is C/C=C/[C@@H](C(O)C(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid?
The InChIKey is CTKIAQZDBYCZDY-QRENFYGISA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-10-19(20(23)21(24)25)22(15-17-11-6-4-7-12-17)16(2)18-13-8-5-9-14-18/h3-14,16,19-20,23H,15H2,1-2H3,(H,24,25)/b10-3+/t16-,19-,20?/m0/s1.
What are the key properties of (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid?
(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid is sourced from PubChem (CID 72949507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).