acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid

C32H32N2O2 — CID 174483217

IUPACacetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid
SMILESCC#N.CCN([C@@H](Cc1ccccc1)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO2.C2H3N/c1-2-31(28(29(32)33)23-24-15-7-3-8-16-24)30(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;1-2-3/h3-22,28H,2,23H2,1H3,(H,32,33);1H3/t28-;/m0./s1
InChIKeyBJWXQPYBHATWJZ-JCOPYZAKSA-N
MW476.62 g/mol
LogP6.53
Rot. Bonds9

About acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid

acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid (PubChem CID 174483217) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Nameacetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid
PubChem CID174483217
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Nameacetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid
SMILESCC#N.CCN([C@@H](Cc1ccccc1)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO2.C2H3N/c1-2-31(28(29(32)33)23-24-15-7-3-8-16-24)30(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;1-2-3/h3-22,28H,2,23H2,1H3,(H,32,33);1H3/t28-;/m0./s1
InChIKeyBJWXQPYBHATWJZ-JCOPYZAKSA-N
XLogP6.53
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
(2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid
CID 87259625
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[ethyl(propylamino)amino]-3-phenylpropanoic acid
CID 67530430
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid?
The IUPAC name of acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid (CID 174483217) is acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid?
The canonical SMILES for acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid is CC#N.CCN([C@@H](Cc1ccccc1)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid?
The InChIKey is BJWXQPYBHATWJZ-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H29NO2.C2H3N/c1-2-31(28(29(32)33)23-24-15-7-3-8-16-24)30(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;1-2-3/h3-22,28H,2,23H2,1H3,(H,32,33);1H3/t28-;/m0./s1.
What are the key properties of acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid?
acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid has a molecular weight of 476.62 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2S)-2-[ethyl(trityl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174483217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).