methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate

C17H25NO4 — CID 156758863

IUPACmethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-12-14(15(19)21-4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)
InChIKeyVVEIPMUHNHEGNS-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate

methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate (PubChem CID 156758863) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
PubChem CID156758863
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-12-14(15(19)21-4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)
InChIKeyVVEIPMUHNHEGNS-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
tert-butyl N-[2-(4-phenylbutan-2-ylamino)butyl]carbamate
CID 107251008
tert-butyl N-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]propyl]carbamate
CID 130376707
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
CID 71219268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate?
The IUPAC name of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate (CID 156758863) is methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate.
What is the SMILES notation for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate?
The canonical SMILES for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate?
The InChIKey is VVEIPMUHNHEGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-12-14(15(19)21-4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate?
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate has a molecular weight of 307.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate is sourced from PubChem (CID 156758863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).