3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid

C24H30ClNO5 — CID 90036146

IUPAC3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid
SMILESCCCCOC(=O)NC(CCc1ccc(-c2cccc(Cl)c2)cc1)C(C)(CO)C(=O)O
InChIInChI=1S/C24H30ClNO5/c1-3-4-14-31-23(30)26-21(24(2,16-27)22(28)29)13-10-17-8-11-18(12-9-17)19-6-5-7-20(25)15-19/h5-9,11-12,15,21,27H,3-4,10,13-14,16H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyHIEHOEVFDKOUJU-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.92
Rot. Bonds11

About 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid

3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid (PubChem CID 90036146) has the molecular formula C24H30ClNO5 and a molecular weight of 447.96 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid
PubChem CID90036146
Molecular FormulaC24H30ClNO5
Molecular Weight447.96 g/mol
Exact Mass447.18
IUPAC Name3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid
SMILESCCCCOC(=O)NC(CCc1ccc(-c2cccc(Cl)c2)cc1)C(C)(CO)C(=O)O
InChIInChI=1S/C24H30ClNO5/c1-3-4-14-31-23(30)26-21(24(2,16-27)22(28)29)13-10-17-8-11-18(12-9-17)19-6-5-7-20(25)15-19/h5-9,11-12,15,21,27H,3-4,10,13-14,16H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyHIEHOEVFDKOUJU-UHFFFAOYSA-N
XLogP4.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoate
CID 90036513
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 154249541
(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
CID 166169841
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid
CID 154079830
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate
CID 156541165
butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate
CID 59607864
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid?
The IUPAC name of 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid (CID 90036146) is 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid is CCCCOC(=O)NC(CCc1ccc(-c2cccc(Cl)c2)cc1)C(C)(CO)C(=O)O.
What is the InChIKey of 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid?
The InChIKey is HIEHOEVFDKOUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO5/c1-3-4-14-31-23(30)26-21(24(2,16-27)22(28)29)13-10-17-8-11-18(12-9-17)19-6-5-7-20(25)15-19/h5-9,11-12,15,21,27H,3-4,10,13-14,16H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid?
3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid has a molecular weight of 447.96 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid is sourced from PubChem (CID 90036146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).