(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid

C25H25NO4 — CID 174162078

IUPAC(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
SMILESCOCCOc1cccc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C25H25NO4/c1-29-15-16-30-22-14-8-9-19(17-22)18-23(25(27)28)26-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17,23H,15-16,18H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyPOMATXXOXDIRAN-QHCPKHFHSA-N
MW403.48 g/mol
LogP4.25
Rot. Bonds10

About (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid

(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid (PubChem CID 174162078) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
PubChem CID174162078
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
SMILESCOCCOc1cccc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C25H25NO4/c1-29-15-16-30-22-14-8-9-19(17-22)18-23(25(27)28)26-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17,23H,15-16,18H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyPOMATXXOXDIRAN-QHCPKHFHSA-N
XLogP4.25
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
1-(2-methoxyethoxy)-3-(2-methylpropyl)benzene
CID 58531244
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
2-chloro-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 82185120
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
N-[3-(3-methoxypropoxy)phenyl]benzamide
CID 86997539
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
3-(2-methoxyethoxy)-N-phenylaniline
CID 156904975
3-(3-methoxyphenyl)-2-(3-methylpyrazin-2-yl)propanoic acid
CID 104572414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid (CID 174162078) is (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid is COCCOc1cccc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid?
The InChIKey is POMATXXOXDIRAN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25NO4/c1-29-15-16-30-22-14-8-9-19(17-22)18-23(25(27)28)26-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17,23H,15-16,18H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid?
(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 174162078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).