(Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium

C20H24N3O2+ — CID 11290671

IUPAC(Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium
SMILESCO/C(O)=C(\[N+]#N)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-15(18-12-8-5-9-13-18)23(14-17-10-6-4-7-11-17)16(2)19(22-21)20(24)25-3/h4-13,15-16H,14H2,1-3H3/p+1/b20-19-/t15-,16-/m0/s1
InChIKeyUXQPMOBPHZNTHC-SFJAUFLASA-O
MW338.43 g/mol
LogP4.86
Rot. Bonds7

About (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium

(Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium (PubChem CID 11290671) has the molecular formula C20H24N3O2+ and a molecular weight of 338.43 g/mol. Its IUPAC name is (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium
PubChem CID11290671
Molecular FormulaC20H24N3O2+
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name(Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium
SMILESCO/C(O)=C(\[N+]#N)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-15(18-12-8-5-9-13-18)23(14-17-10-6-4-7-11-17)16(2)19(22-21)20(24)25-3/h4-13,15-16H,14H2,1-3H3/p+1/b20-19-/t15-,16-/m0/s1
InChIKeyUXQPMOBPHZNTHC-SFJAUFLASA-O
XLogP4.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
CID 54257950
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
CID 135014285
N-benzyl-N-[(1R)-1-phenylethyl]hydroxylamine
CID 15778138
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-2-phenylacetaldehyde
CID 101191724
(4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-methyl-4-phenylbutan-2-ol
CID 11559802

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium?
The IUPAC name of (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium (CID 11290671) is (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium.
What is the SMILES notation for (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium?
The canonical SMILES for (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium is CO/C(O)=C(\[N+]#N)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium?
The InChIKey is UXQPMOBPHZNTHC-SFJAUFLASA-O. The full InChI is InChI=1S/C20H23N3O2/c1-15(18-12-8-5-9-13-18)23(14-17-10-6-4-7-11-17)16(2)19(22-21)20(24)25-3/h4-13,15-16H,14H2,1-3H3/p+1/b20-19-/t15-,16-/m0/s1.
What are the key properties of (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium?
(Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium has a molecular weight of 338.43 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium is sourced from PubChem (CID 11290671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).