(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

C37H42N2O5 — CID 58582500

IUPAC(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCCCCc1ccc(NC(=O)N(CCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C37H42N2O5/c1-3-4-12-29-17-21-32(22-18-29)38-36(42)39(28-31-13-7-5-8-14-31)25-11-26-43-33-23-19-30(20-24-33)27-37(2,35(40)41)44-34-15-9-6-10-16-34/h5-10,13-24H,3-4,11-12,25-28H2,1-2H3,(H,38,42)(H,40,41)/t37-/m0/s1
InChIKeyQIANVCJPUGXEJF-QNGWXLTQSA-N
MW594.75 g/mol
LogP8.00
Rot. Bonds16

About (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 58582500) has the molecular formula C37H42N2O5 and a molecular weight of 594.75 g/mol. Its IUPAC name is (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
PubChem CID58582500
Molecular FormulaC37H42N2O5
Molecular Weight594.75 g/mol
Exact Mass594.31
IUPAC Name(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCCCCc1ccc(NC(=O)N(CCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C37H42N2O5/c1-3-4-12-29-17-21-32(22-18-29)38-36(42)39(28-31-13-7-5-8-14-31)25-11-26-43-33-23-19-30(20-24-33)27-37(2,35(40)41)44-34-15-9-6-10-16-34/h5-10,13-24H,3-4,11-12,25-28H2,1-2H3,(H,38,42)(H,40,41)/t37-/m0/s1
InChIKeyQIANVCJPUGXEJF-QNGWXLTQSA-N
XLogP8.00
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590899
(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
CID 58582530
3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590896
disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid
CID 158307455
methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate
CID 70997911
[(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium
CID 163714222
(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582506
(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10280378
1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea
CID 70023756
2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239010
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 121085289

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 58582500) is (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is CCCCc1ccc(NC(=O)N(CCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The InChIKey is QIANVCJPUGXEJF-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H42N2O5/c1-3-4-12-29-17-21-32(22-18-29)38-36(42)39(28-31-13-7-5-8-14-31)25-11-26-43-33-23-19-30(20-24-33)27-37(2,35(40)41)44-34-15-9-6-10-16-34/h5-10,13-24H,3-4,11-12,25-28H2,1-2H3,(H,38,42)(H,40,41)/t37-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 594.75 g/mol, XLogP of 8.00, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 58582500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).