(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid

C24H23NO4 — CID 146628187

IUPAC(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
SMILESCOCOc1ccc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H23NO4/c1-28-17-29-21-14-12-18(13-15-21)16-22(24(26)27)25-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyMNESZMBPHPQNIE-QFIPXVFZSA-N
MW389.45 g/mol
LogP4.20
Rot. Bonds9

About (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid

(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid (PubChem CID 146628187) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
PubChem CID146628187
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
SMILESCOCOc1ccc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H23NO4/c1-28-17-29-21-14-12-18(13-15-21)16-22(24(26)27)25-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyMNESZMBPHPQNIE-QFIPXVFZSA-N
XLogP4.20
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
CID 174162078
prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
CID 101401210
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
CID 175585178
1-[4-(methoxymethoxy)phenyl]ethanone;1-phenylethanone
CID 54405970
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 87355143
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid (CID 146628187) is (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid is COCOc1ccc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid?
The InChIKey is MNESZMBPHPQNIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23NO4/c1-28-17-29-21-14-12-18(13-15-21)16-22(24(26)27)25-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid?
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid has a molecular weight of 389.45 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid is sourced from PubChem (CID 146628187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).