methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate

C18H27NO4 — CID 58650477

IUPACmethyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
SMILESCOC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C18H27NO4/c1-17(2,3)23-16(21)19(6)14(15(20)22-7)18(4,5)13-11-9-8-10-12-13/h8-12,14H,1-7H3/t14-/m1/s1
InChIKeyFTEKZDUWMPFROI-CQSZACIVSA-N
MW321.42 g/mol
LogP3.37
Rot. Bonds4

About methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate

methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate (PubChem CID 58650477) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
PubChem CID58650477
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
SMILESCOC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C18H27NO4/c1-17(2,3)23-16(21)19(6)14(15(20)22-7)18(4,5)13-11-9-8-10-12-13/h8-12,14H,1-7H3/t14-/m1/s1
InChIKeyFTEKZDUWMPFROI-CQSZACIVSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 123401261
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156
4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
CID 175009272
tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 21032367
(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 158073072
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390
tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate
CID 140601736
3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 176659751
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58649935
(4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91068822
methyl (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoate
CID 165007276
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58650227

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate (CID 58650477) is methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate is COC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate?
The InChIKey is FTEKZDUWMPFROI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO4/c1-17(2,3)23-16(21)19(6)14(15(20)22-7)18(4,5)13-11-9-8-10-12-13/h8-12,14H,1-7H3/t14-/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate?
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate has a molecular weight of 321.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate is sourced from PubChem (CID 58650477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).