4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid

C25H31NO5 — CID 59607550

IUPAC4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C25H31NO5/c1-25(2,3)31-23(29)17-21(24(30)26-15-7-10-22(27)28)16-18-11-13-20(14-12-18)19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyLKNSHSXTGQMOQV-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.23
Rot. Bonds10

About 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid

4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid (PubChem CID 59607550) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
PubChem CID59607550
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C25H31NO5/c1-25(2,3)31-23(29)17-21(24(30)26-15-7-10-22(27)28)16-18-11-13-20(14-12-18)19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyLKNSHSXTGQMOQV-UHFFFAOYSA-N
XLogP4.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid with MolForge

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Related Compounds

ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid
CID 11856049
5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
CID 69209468
4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid
CID 142641444

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid (CID 59607550) is 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid is CC(C)(C)OC(=O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid?
The InChIKey is LKNSHSXTGQMOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-25(2,3)31-23(29)17-21(24(30)26-15-7-10-22(27)28)16-18-11-13-20(14-12-18)19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid?
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid has a molecular weight of 425.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid is sourced from PubChem (CID 59607550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).