(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid

C25H26N2O4 — CID 90371442

IUPAC(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESNc1cc(CCc2ccc(O)cc2)cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C25H26N2O4/c26-21-15-19(7-6-18-8-11-22(28)12-9-18)14-20(16-21)24(29)27-23(25(30)31)13-10-17-4-2-1-3-5-17/h1-5,8-9,11-12,14-16,23,28H,6-7,10,13,26H2,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyUMFVSHJYHOEUSQ-QHCPKHFHSA-N
MW418.49 g/mol
LogP3.58
Rot. Bonds9

About (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 90371442) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
PubChem CID90371442
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESNc1cc(CCc2ccc(O)cc2)cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C25H26N2O4/c26-21-15-19(7-6-18-8-11-22(28)12-9-18)14-20(16-21)24(29)27-23(25(30)31)13-10-17-4-2-1-3-5-17/h1-5,8-9,11-12,14-16,23,28H,6-7,10,13,26H2,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyUMFVSHJYHOEUSQ-QHCPKHFHSA-N
XLogP3.58
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123250710
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
propan-2-yl 2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 123967817
2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123668434
2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114916690
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114917606
(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
CID 70688000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid (CID 90371442) is (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid is Nc1cc(CCc2ccc(O)cc2)cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is UMFVSHJYHOEUSQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O4/c26-21-15-19(7-6-18-8-11-22(28)12-9-18)14-20(16-21)24(29)27-23(25(30)31)13-10-17-4-2-1-3-5-17/h1-5,8-9,11-12,14-16,23,28H,6-7,10,13,26H2,(H,27,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 90371442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).