(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid

C26H26N4O5 — CID 53349741

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H26N4O5/c1-17(25(33)28-23(26(34)35)15-18-9-13-22(31)14-10-18)27-24(32)16-19-7-11-21(12-8-19)30-29-20-5-3-2-4-6-20/h2-14,17,23,31H,15-16H2,1H3,(H,27,32)(H,28,33)(H,34,35)/b30-29+/t17-,23-/m0/s1
InChIKeyMSSSGQDOFVJECS-DPZCBIFUSA-N
MW474.52 g/mol
LogP3.67
Rot. Bonds10

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid (PubChem CID 53349741) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid
PubChem CID53349741
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H26N4O5/c1-17(25(33)28-23(26(34)35)15-18-9-13-22(31)14-10-18)27-24(32)16-19-7-11-21(12-8-19)30-29-20-5-3-2-4-6-20/h2-14,17,23,31H,15-16H2,1H3,(H,27,32)(H,28,33)(H,34,35)/b30-29+/t17-,23-/m0/s1
InChIKeyMSSSGQDOFVJECS-DPZCBIFUSA-N
XLogP3.67
TPSA140.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 53348770
(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 53350169
(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
CID 53348675
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 91151209
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19955185
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid (CID 53349741) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is MSSSGQDOFVJECS-DPZCBIFUSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-17(25(33)28-23(26(34)35)15-18-9-13-22(31)14-10-18)27-24(32)16-19-7-11-21(12-8-19)30-29-20-5-3-2-4-6-20/h2-14,17,23,31H,15-16H2,1H3,(H,27,32)(H,28,33)(H,34,35)/b30-29+/t17-,23-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 474.52 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 53349741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).