3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid

C37H51FN2O9 — CID 90005223

IUPAC3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid
SMILESC=CCN(CCC)C(Cc1c(F)c(C)c(C(=O)Oc2ccccc2)c(OCCCC)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H51FN2O9/c1-11-14-22-46-31-28(33(43)47-25-18-16-15-17-19-25)24(4)29(38)26(23-27(32(41)42)39(20-12-2)21-13-3)30(31)40(34(44)48-36(5,6)7)35(45)49-37(8,9)10/h12,15-19,27H,2,11,13-14,20-23H2,1,3-10H3,(H,41,42)
InChIKeyOVASNIYSKPPLQI-UHFFFAOYSA-N
MW686.82 g/mol
LogP8.10
Rot. Bonds15

About 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid

3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid (PubChem CID 90005223) has the molecular formula C37H51FN2O9 and a molecular weight of 686.82 g/mol. Its IUPAC name is 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid
PubChem CID90005223
Molecular FormulaC37H51FN2O9
Molecular Weight686.82 g/mol
Exact Mass686.36
IUPAC Name3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid
SMILESC=CCN(CCC)C(Cc1c(F)c(C)c(C(=O)Oc2ccccc2)c(OCCCC)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H51FN2O9/c1-11-14-22-46-31-28(33(43)47-25-18-16-15-17-19-25)24(4)29(38)26(23-27(32(41)42)39(20-12-2)21-13-3)30(31)40(34(44)48-36(5,6)7)35(45)49-37(8,9)10/h12,15-19,27H,2,11,13-14,20-23H2,1,3-10H3,(H,41,42)
InChIKeyOVASNIYSKPPLQI-UHFFFAOYSA-N
XLogP8.10
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid with MolForge

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Related Compounds

phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
CID 88582085
phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate
CID 53261342
phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
CID 88567667
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
CID 121290129
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
CID 88581867
phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
CID 70667235
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
CID 135779871
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid?
The IUPAC name of 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid (CID 90005223) is 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid?
The canonical SMILES for 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid is C=CCN(CCC)C(Cc1c(F)c(C)c(C(=O)Oc2ccccc2)c(OCCCC)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid?
The InChIKey is OVASNIYSKPPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN2O9/c1-11-14-22-46-31-28(33(43)47-25-18-16-15-17-19-25)24(4)29(38)26(23-27(32(41)42)39(20-12-2)21-13-3)30(31)40(34(44)48-36(5,6)7)35(45)49-37(8,9)10/h12,15-19,27H,2,11,13-14,20-23H2,1,3-10H3,(H,41,42).
What are the key properties of 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid?
3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid has a molecular weight of 686.82 g/mol, XLogP of 8.10, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid is sourced from PubChem (CID 90005223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).