2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid

C29H40N2O6 — CID 59211891

IUPAC2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1cccc(CC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1)c1ccccc1
InChIInChI=1S/C29H40N2O6/c1-27(2,3)36-25(34)30-23(22-14-9-8-10-15-22)17-16-20-12-11-13-21(18-20)19-29(7,24(32)33)31-26(35)37-28(4,5)6/h8-15,18,23H,16-17,19H2,1-7H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyFHWXBGFBIMHSHV-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.80
Rot. Bonds9

About 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid

2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid (PubChem CID 59211891) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid
PubChem CID59211891
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1cccc(CC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1)c1ccccc1
InChIInChI=1S/C29H40N2O6/c1-27(2,3)36-25(34)30-23(22-14-9-8-10-15-22)17-16-20-12-11-13-21(18-20)19-29(7,24(32)33)31-26(35)37-28(4,5)6/h8-15,18,23H,16-17,19H2,1-7H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyFHWXBGFBIMHSHV-UHFFFAOYSA-N
XLogP5.80
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59211879
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59211882
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-(3-hydroxy-1,6-diphenylhexyl)carbamate
CID 19963746
3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171703053
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-(3-naphthalen-1-yloxy-1-phenylpropyl)carbamate
CID 121230742
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid (CID 59211891) is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid is CC(C)(C)OC(=O)NC(CCc1cccc(CC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid?
The InChIKey is FHWXBGFBIMHSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-27(2,3)36-25(34)30-23(22-14-9-8-10-15-22)17-16-20-12-11-13-21(18-20)19-29(7,24(32)33)31-26(35)37-28(4,5)6/h8-15,18,23H,16-17,19H2,1-7H3,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid?
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid has a molecular weight of 512.65 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid is sourced from PubChem (CID 59211891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).