N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid

C27H34N2O2S — CID 90477349

IUPACN-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid
SMILESCCNCC.CSC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C23H23NO2S.C4H11N/c1-27-17-21(22(25)26)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-5-4-2/h2-16,21,24H,17H2,1H3,(H,25,26);5H,3-4H2,1-2H3/t21-;/m0./s1
InChIKeyQOGJMCVCQTUBSF-BOXHHOBZSA-N
MW450.65 g/mol
LogP5.00
Rot. Bonds10

About N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid

N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid (PubChem CID 90477349) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid.

Molecular Properties

Compound NameN-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid
PubChem CID90477349
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC NameN-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid
SMILESCCNCC.CSC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C23H23NO2S.C4H11N/c1-27-17-21(22(25)26)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-5-4-2/h2-16,21,24H,17H2,1H3,(H,25,26);5H,3-4H2,1-2H3/t21-;/m0./s1
InChIKeyQOGJMCVCQTUBSF-BOXHHOBZSA-N
XLogP5.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(tritylamino)pentanoic acid
CID 70010724
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate
CID 72698592
2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid
CID 154136658
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
(2S)-3-oxo-2-(tritylamino)butanoic acid
CID 67931409
N-(2-aminoethyl)-4-hydroxy-2-(tritylamino)butanamide
CID 19438547
(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
CID 71002744
4-hydroxy-2-(tritylamino)-N-[2-(tritylamino)ethyl]butanamide
CID 19438513
ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid
CID 15725604

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid?
The IUPAC name of N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid (CID 90477349) is N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid.
What is the SMILES notation for N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid?
The canonical SMILES for N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid is CCNCC.CSC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid?
The InChIKey is QOGJMCVCQTUBSF-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H23NO2S.C4H11N/c1-27-17-21(22(25)26)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-5-4-2/h2-16,21,24H,17H2,1H3,(H,25,26);5H,3-4H2,1-2H3/t21-;/m0./s1.
What are the key properties of N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid?
N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid has a molecular weight of 450.65 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid is sourced from PubChem (CID 90477349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).