methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate

C23H29NO2 — CID 11291095

IUPACmethyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate
SMILESC=CC(C)(C)[C@@H](CCc1ccccc1)N[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-5-23(2,3)20(17-16-18-12-8-6-9-13-18)24-21(22(25)26-4)19-14-10-7-11-15-19/h5-15,20-21,24H,1,16-17H2,2-4H3/t20-,21+/m1/s1
InChIKeyPYWJTUQGCDZOKQ-RTWAWAEBSA-N
MW351.49 g/mol
LogP4.70
Rot. Bonds9

About methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate

methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate (PubChem CID 11291095) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate
PubChem CID11291095
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Namemethyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate
SMILESC=CC(C)(C)[C@@H](CCc1ccccc1)N[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-5-23(2,3)20(17-16-18-12-8-6-9-13-18)24-21(22(25)26-4)19-14-10-7-11-15-19/h5-15,20-21,24H,1,16-17H2,2-4H3/t20-,21+/m1/s1
InChIKeyPYWJTUQGCDZOKQ-RTWAWAEBSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate (CID 11291095) is methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate is C=CC(C)(C)[C@@H](CCc1ccccc1)N[C@H](C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate?
The InChIKey is PYWJTUQGCDZOKQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29NO2/c1-5-23(2,3)20(17-16-18-12-8-6-9-13-18)24-21(22(25)26-4)19-14-10-7-11-15-19/h5-15,20-21,24H,1,16-17H2,2-4H3/t20-,21+/m1/s1.
What are the key properties of methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate?
methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate has a molecular weight of 351.49 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate is sourced from PubChem (CID 11291095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).