(2S)-3-phenyl-2-[tritio(trityl)amino]propanal

C28H25NO — CID 173343799

IUPAC(2S)-3-phenyl-2-[tritio(trityl)amino]propanal
SMILES[3H]N([C@H](C=O)Cc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO/c30-22-27(21-23-13-5-1-6-14-23)29-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22,27,29H,21H2/t27-/m0/s1/i/hT
InChIKeyHAFSPQFRFQTNHC-MTDYPYFHSA-N
MW393.52 g/mol
LogP5.38
Rot. Bonds8

About (2S)-3-phenyl-2-[tritio(trityl)amino]propanal

(2S)-3-phenyl-2-[tritio(trityl)amino]propanal (PubChem CID 173343799) has the molecular formula C28H25NO and a molecular weight of 393.52 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[tritio(trityl)amino]propanal.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[tritio(trityl)amino]propanal
PubChem CID173343799
Molecular FormulaC28H25NO
Molecular Weight393.52 g/mol
Exact Mass393.20
IUPAC Name(2S)-3-phenyl-2-[tritio(trityl)amino]propanal
SMILES[3H]N([C@H](C=O)Cc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO/c30-22-27(21-23-13-5-1-6-14-23)29-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22,27,29H,21H2/t27-/m0/s1/i/hT
InChIKeyHAFSPQFRFQTNHC-MTDYPYFHSA-N
XLogP5.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanal
CID 22820878
2-(ethylamino)-3-phenylpropanal
CID 3325220
[difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid
CID 173298475
4-benzoyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 20666681
2-hydroxy-4-oxo-2-[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]-4-[(1-oxo-3-phenylpropan-2-yl)amino]butanoic acid
CID 129141821
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270
(2S)-3-methyl-2-(tritylamino)butanal
CID 139696692
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
(4R)-5-oxo-4-(tritylamino)pentanamide
CID 59270312
(2R)-2-iodo-3-phenylpropanal
CID 53487128

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[tritio(trityl)amino]propanal?
The IUPAC name of (2S)-3-phenyl-2-[tritio(trityl)amino]propanal (CID 173343799) is (2S)-3-phenyl-2-[tritio(trityl)amino]propanal.
What is the SMILES notation for (2S)-3-phenyl-2-[tritio(trityl)amino]propanal?
The canonical SMILES for (2S)-3-phenyl-2-[tritio(trityl)amino]propanal is [3H]N([C@H](C=O)Cc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-phenyl-2-[tritio(trityl)amino]propanal?
The InChIKey is HAFSPQFRFQTNHC-MTDYPYFHSA-N. The full InChI is InChI=1S/C28H25NO/c30-22-27(21-23-13-5-1-6-14-23)29-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22,27,29H,21H2/t27-/m0/s1/i/hT.
What are the key properties of (2S)-3-phenyl-2-[tritio(trityl)amino]propanal?
(2S)-3-phenyl-2-[tritio(trityl)amino]propanal has a molecular weight of 393.52 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[tritio(trityl)amino]propanal is sourced from PubChem (CID 173343799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).