2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid

C26H28N2O4 — CID 123668434

IUPAC2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESCOc1ccc(CCc2cc(C(=O)NC(CCc3ccccc3)C(=O)O)ccc2N)cc1
InChIInChI=1S/C26H28N2O4/c1-32-22-13-8-19(9-14-22)7-11-20-17-21(12-15-23(20)27)25(29)28-24(26(30)31)16-10-18-5-3-2-4-6-18/h2-6,8-9,12-15,17,24H,7,10-11,16,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyDSACJTUESQLUHP-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.88
Rot. Bonds10

About 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid

2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 123668434) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
PubChem CID123668434
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESCOc1ccc(CCc2cc(C(=O)NC(CCc3ccccc3)C(=O)O)ccc2N)cc1
InChIInChI=1S/C26H28N2O4/c1-32-22-13-8-19(9-14-22)7-11-20-17-21(12-15-23(20)27)25(29)28-24(26(30)31)16-10-18-5-3-2-4-6-18/h2-6,8-9,12-15,17,24H,7,10-11,16,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyDSACJTUESQLUHP-UHFFFAOYSA-N
XLogP3.88
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
propan-2-yl 2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 123967817
tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate
CID 90371448
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
CID 139604971
2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123250710
(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 90371442
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid (CID 123668434) is 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid is COc1ccc(CCc2cc(C(=O)NC(CCc3ccccc3)C(=O)O)ccc2N)cc1.
What is the InChIKey of 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is DSACJTUESQLUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-32-22-13-8-19(9-14-22)7-11-20-17-21(12-15-23(20)27)25(29)28-24(26(30)31)16-10-18-5-3-2-4-6-18/h2-6,8-9,12-15,17,24H,7,10-11,16,27H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 432.52 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 123668434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).