2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid

C26H27N3O4 — CID 87355143

IUPAC2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)O)cn1
InChIInChI=1S/C26H27N3O4/c1-26(2,3)33-25(32)29-22-15-14-18(17-27-22)16-21(24(30)31)28-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,21H,16H2,1-3H3,(H,30,31)(H,27,29,32)
InChIKeyZYAYKFUDBRHEEY-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.96
Rot. Bonds7

About 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid

2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid (PubChem CID 87355143) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
PubChem CID87355143
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)O)cn1
InChIInChI=1S/C26H27N3O4/c1-26(2,3)33-25(32)29-22-15-14-18(17-27-22)16-21(24(30)31)28-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,21H,16H2,1-3H3,(H,30,31)(H,27,29,32)
InChIKeyZYAYKFUDBRHEEY-UHFFFAOYSA-N
XLogP4.96
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 22036015
2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 90975705
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 86600165
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
CID 134907500
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid (CID 87355143) is 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)O)cn1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The InChIKey is ZYAYKFUDBRHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(2,3)33-25(32)29-22-15-14-18(17-27-22)16-21(24(30)31)28-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,21H,16H2,1-3H3,(H,30,31)(H,27,29,32).
What are the key properties of 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 87355143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).