methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate

C22H27NO4 — CID 101155770

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-16(17-12-8-6-9-13-17)23(21(25)27-22(2,3)4)19(20(24)26-5)18-14-10-7-11-15-18/h6-16,19H,1-5H3/t16-,19-/m0/s1
InChIKeyFTLNHXHMWFNDMB-LPHOPBHVSA-N
MW369.46 g/mol
LogP4.90
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate (PubChem CID 101155770) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
PubChem CID101155770
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-16(17-12-8-6-9-13-17)23(21(25)27-22(2,3)4)19(20(24)26-5)18-14-10-7-11-15-18/h6-16,19H,1-5H3/t16-,19-/m0/s1
InChIKeyFTLNHXHMWFNDMB-LPHOPBHVSA-N
XLogP4.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
tert-butyl N-nitro-N-(1-phenylethyl)carbamate
CID 174584487
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate
CID 70137187
methyl 2-[cyclopropyl(methyl)amino]-2-phenylacetate
CID 116857387
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate (CID 101155770) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate is COC(=O)[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate?
The InChIKey is FTLNHXHMWFNDMB-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16(17-12-8-6-9-13-17)23(21(25)27-22(2,3)4)19(20(24)26-5)18-14-10-7-11-15-18/h6-16,19H,1-5H3/t16-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate has a molecular weight of 369.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate is sourced from PubChem (CID 101155770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).