2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid

C23H23NO3S — CID 174689489

IUPAC2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid
SMILESCON(C(CS)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-27-24(21(17-28)22(25)26)23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,28H,17H2,1H3,(H,25,26)
InChIKeyGDQWQDLPDMZFIE-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.22
Rot. Bonds8

About 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid

2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid (PubChem CID 174689489) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid
PubChem CID174689489
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid
SMILESCON(C(CS)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-27-24(21(17-28)22(25)26)23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,28H,17H2,1H3,(H,25,26)
InChIKeyGDQWQDLPDMZFIE-UHFFFAOYSA-N
XLogP4.22
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid
CID 87250216
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
CID 57363323
2-[ethyl-[methoxy(trityl)amino]amino]acetic acid
CID 87499338
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid
CID 118384388
2-(N-butylanilino)-3-sulfanylpropanoic acid
CID 57203359
acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid
CID 174483217
(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid
CID 163323238
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
CID 87312522
(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
CID 88518958
3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
CID 163212872

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid (CID 174689489) is 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid is CON(C(CS)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid?
The InChIKey is GDQWQDLPDMZFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-27-24(21(17-28)22(25)26)23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,28H,17H2,1H3,(H,25,26).
What are the key properties of 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid?
2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid has a molecular weight of 393.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(trityl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 174689489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).