2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid

C29H33N3O6 — CID 123497476

IUPAC2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)NC(Cc2cccc(OCc3ccccc3)c2)C(=O)O)cc1
InChIInChI=1S/C29H33N3O6/c1-29(2,3)38-28(36)31-23-14-12-20(13-15-23)18-30-27(35)32-25(26(33)34)17-22-10-7-11-24(16-22)37-19-21-8-5-4-6-9-21/h4-16,25H,17-19H2,1-3H3,(H,31,36)(H,33,34)(H2,30,32,35)
InChIKeyMMOJXINBFHDSKE-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.11
Rot. Bonds10

About 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid

2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid (PubChem CID 123497476) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid
PubChem CID123497476
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)NC(Cc2cccc(OCc3ccccc3)c2)C(=O)O)cc1
InChIInChI=1S/C29H33N3O6/c1-29(2,3)38-28(36)31-23-14-12-20(13-15-23)18-30-27(35)32-25(26(33)34)17-22-10-7-11-24(16-22)37-19-21-8-5-4-6-9-21/h4-16,25H,17-19H2,1-3H3,(H,31,36)(H,33,34)(H2,30,32,35)
InChIKeyMMOJXINBFHDSKE-UHFFFAOYSA-N
XLogP5.11
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174209255
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
CID 170881667
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
3-[3-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846456

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid (CID 123497476) is 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid is CC(C)(C)OC(=O)Nc1ccc(CNC(=O)NC(Cc2cccc(OCc3ccccc3)c2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid?
The InChIKey is MMOJXINBFHDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-29(2,3)38-28(36)31-23-14-12-20(13-15-23)18-30-27(35)32-25(26(33)34)17-22-10-7-11-24(16-22)37-19-21-8-5-4-6-9-21/h4-16,25H,17-19H2,1-3H3,(H,31,36)(H,33,34)(H2,30,32,35).
What are the key properties of 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid?
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid has a molecular weight of 519.60 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoylamino]-3-(3-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 123497476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).