(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid

C36H38N2O6 — CID 18604372

IUPAC(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(Cc1ccccc1)C(=O)OCCOc1ccccc1
InChIInChI=1S/C36H38N2O6/c1-26(23-34(39)40)37-35(41)32(24-28-17-19-30(20-18-28)29-13-7-3-8-14-29)38-33(25-27-11-5-2-6-12-27)36(42)44-22-21-43-31-15-9-4-10-16-31/h2-20,26,32-33,38H,21-25H2,1H3,(H,37,41)(H,39,40)/t26-,32+,33?/m1/s1
InChIKeyPRQOMLRAXNVPHR-FTBGWDSVSA-N
MW594.71 g/mol
LogP5.07
Rot. Bonds16

About (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid

(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid (PubChem CID 18604372) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
PubChem CID18604372
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(Cc1ccccc1)C(=O)OCCOc1ccccc1
InChIInChI=1S/C36H38N2O6/c1-26(23-34(39)40)37-35(41)32(24-28-17-19-30(20-18-28)29-13-7-3-8-14-29)38-33(25-27-11-5-2-6-12-27)36(42)44-22-21-43-31-15-9-4-10-16-31/h2-20,26,32-33,38H,21-25H2,1H3,(H,37,41)(H,39,40)/t26-,32+,33?/m1/s1
InChIKeyPRQOMLRAXNVPHR-FTBGWDSVSA-N
XLogP5.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid
CID 70412017
(2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70054467
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
CID 170185772
2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid
CID 170422531
2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578888
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119220848
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
2-phenoxyethyl 2-(methylamino)propanoate
CID 62638181

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid (CID 18604372) is (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(Cc1ccccc1)C(=O)OCCOc1ccccc1.
What is the InChIKey of (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid?
The InChIKey is PRQOMLRAXNVPHR-FTBGWDSVSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-26(23-34(39)40)37-35(41)32(24-28-17-19-30(20-18-28)29-13-7-3-8-14-29)38-33(25-27-11-5-2-6-12-27)36(42)44-22-21-43-31-15-9-4-10-16-31/h2-20,26,32-33,38H,21-25H2,1H3,(H,37,41)(H,39,40)/t26-,32+,33?/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid?
(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid has a molecular weight of 594.71 g/mol, XLogP of 5.07, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 18604372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).