(2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal

C33H51NO3 — CID 173353632

IUPAC(2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal
SMILESCc1cc(C(C)(C)C)c(ON(Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)[C@@H](C)C=O)c(C(C)(C)C)c1
InChIInChI=1S/C33H51NO3/c1-21-16-24(30(4,5)6)28(25(17-21)31(7,8)9)36-34(23(3)20-35)37-29-26(32(10,11)12)18-22(2)19-27(29)33(13,14)15/h16-20,23H,1-15H3/t23-/m0/s1
InChIKeyLFCLHYLCTFYTQP-QHCPKHFHSA-N
MW509.78 g/mol
LogP8.67
Rot. Bonds6

About (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal

(2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal (PubChem CID 173353632) has the molecular formula C33H51NO3 and a molecular weight of 509.78 g/mol. Its IUPAC name is (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal.

Molecular Properties

Compound Name(2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal
PubChem CID173353632
Molecular FormulaC33H51NO3
Molecular Weight509.78 g/mol
Exact Mass509.39
IUPAC Name(2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal
SMILESCc1cc(C(C)(C)C)c(ON(Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)[C@@H](C)C=O)c(C(C)(C)C)c1
InChIInChI=1S/C33H51NO3/c1-21-16-24(30(4,5)6)28(25(17-21)31(7,8)9)36-34(23(3)20-35)37-29-26(32(10,11)12)18-22(2)19-27(29)33(13,14)15/h16-20,23H,1-15H3/t23-/m0/s1
InChIKeyLFCLHYLCTFYTQP-QHCPKHFHSA-N
XLogP8.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal?
The IUPAC name of (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal (CID 173353632) is (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal.
What is the SMILES notation for (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal?
The canonical SMILES for (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal is Cc1cc(C(C)(C)C)c(ON(Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)[C@@H](C)C=O)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal?
The InChIKey is LFCLHYLCTFYTQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H51NO3/c1-21-16-24(30(4,5)6)28(25(17-21)31(7,8)9)36-34(23(3)20-35)37-29-26(32(10,11)12)18-22(2)19-27(29)33(13,14)15/h16-20,23H,1-15H3/t23-/m0/s1.
What are the key properties of (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal?
(2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal has a molecular weight of 509.78 g/mol, XLogP of 8.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal is sourced from PubChem (CID 173353632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).