3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C39H50FNO7 — CID 121455446

IUPAC3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COCCC(Cc1ccc(F)cc1)C(OCC1CC1)[C@@](C)(Cc1ccccc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C39H50FNO7/c1-38(2,3)48-37(44)41-34(36(42)43)27-45-22-21-32(23-28-17-19-33(40)20-18-28)35(46-25-31-15-16-31)39(4,24-29-11-7-5-8-12-29)47-26-30-13-9-6-10-14-30/h5-14,17-20,31-32,34-35H,15-16,21-27H2,1-4H3,(H,41,44)(H,42,43)/t32?,34?,35?,39-/m1/s1
InChIKeyISDZGSPXUGYHQM-OCUCYYHSSA-N
MW663.83 g/mol
LogP7.38
Rot. Bonds19

About 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 121455446) has the molecular formula C39H50FNO7 and a molecular weight of 663.83 g/mol. Its IUPAC name is 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID121455446
Molecular FormulaC39H50FNO7
Molecular Weight663.83 g/mol
Exact Mass663.36
IUPAC Name3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COCCC(Cc1ccc(F)cc1)C(OCC1CC1)[C@@](C)(Cc1ccccc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C39H50FNO7/c1-38(2,3)48-37(44)41-34(36(42)43)27-45-22-21-32(23-28-17-19-33(40)20-18-28)35(46-25-31-15-16-31)39(4,24-29-11-7-5-8-12-29)47-26-30-13-9-6-10-14-30/h5-14,17-20,31-32,34-35H,15-16,21-27H2,1-4H3,(H,41,44)(H,42,43)/t32?,34?,35?,39-/m1/s1
InChIKeyISDZGSPXUGYHQM-OCUCYYHSSA-N
XLogP7.38
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.83
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157326980
(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70225196
4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 121455456
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid
CID 70977957
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11166245
(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59243594
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-phenylmethoxycyclobutyl)oxyphenyl]propanoic acid
CID 123357266
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 121455446) is 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(COCCC(Cc1ccc(F)cc1)C(OCC1CC1)[C@@](C)(Cc1ccccc1)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ISDZGSPXUGYHQM-OCUCYYHSSA-N. The full InChI is InChI=1S/C39H50FNO7/c1-38(2,3)48-37(44)41-34(36(42)43)27-45-22-21-32(23-28-17-19-33(40)20-18-28)35(46-25-31-15-16-31)39(4,24-29-11-7-5-8-12-29)47-26-30-13-9-6-10-14-30/h5-14,17-20,31-32,34-35H,15-16,21-27H2,1-4H3,(H,41,44)(H,42,43)/t32?,34?,35?,39-/m1/s1.
What are the key properties of 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 663.83 g/mol, XLogP of 7.38, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 121455446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).