methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate

C21H25NO4 — CID 101204640

IUPACmethyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)[C@@H](N[C@@H](c1ccccc1)C(C)(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C21H25NO4/c1-21(2,20(24)26-4)18(16-13-9-6-10-14-16)22-17(19(23)25-3)15-11-7-5-8-12-15/h5-14,17-18,22H,1-4H3/t17-,18-/m0/s1
InChIKeyKYOMMEZLCKDGNB-ROUUACIJSA-N
MW355.43 g/mol
LogP3.43
Rot. Bonds7

About methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate

methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate (PubChem CID 101204640) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate
PubChem CID101204640
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)[C@@H](N[C@@H](c1ccccc1)C(C)(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C21H25NO4/c1-21(2,20(24)26-4)18(16-13-9-6-10-14-16)22-17(19(23)25-3)15-11-7-5-8-12-15/h5-14,17-18,22H,1-4H3/t17-,18-/m0/s1
InChIKeyKYOMMEZLCKDGNB-ROUUACIJSA-N
XLogP3.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate with MolForge

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Related Compounds

methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
CID 102255580
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 2-[2-(tert-butylamino)ethylamino]-2-phenylacetate
CID 107445566
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
CID 55036497
methyl 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-phenylacetate
CID 79793300
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate
CID 101139046
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
2-cyclopropyl-2-[(2-methoxy-2-oxo-1-phenylethyl)amino]acetic acid
CID 103247940
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate (CID 101204640) is methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate is COC(=O)[C@@H](N[C@@H](c1ccccc1)C(C)(C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is KYOMMEZLCKDGNB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,20(24)26-4)18(16-13-9-6-10-14-16)22-17(19(23)25-3)15-11-7-5-8-12-15/h5-14,17-18,22H,1-4H3/t17-,18-/m0/s1.
What are the key properties of methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate?
methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 355.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 101204640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).