(2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid

C26H26N2O5Se — CID 11591770

IUPAC(2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid
SMILESCN(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CC[Se]c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H26N2O5Se/c1-28(26(32)33-18-19-8-4-2-5-9-19)21-14-12-20(13-15-21)24(29)27-23(25(30)31)16-17-34-22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyPIPGPTQCXWGLCH-QHCPKHFHSA-N
MW525.46 g/mol
LogP3.48
Rot. Bonds10

About (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid

(2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid (PubChem CID 11591770) has the molecular formula C26H26N2O5Se and a molecular weight of 525.46 g/mol. Its IUPAC name is (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid
PubChem CID11591770
Molecular FormulaC26H26N2O5Se
Molecular Weight525.46 g/mol
Exact Mass526.10
IUPAC Name(2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid
SMILESCN(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CC[Se]c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H26N2O5Se/c1-28(26(32)33-18-19-8-4-2-5-9-19)21-14-12-20(13-15-21)24(29)27-23(25(30)31)16-17-34-22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyPIPGPTQCXWGLCH-QHCPKHFHSA-N
XLogP3.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 68789157
benzyl 3-benzamido-4-oxopentanoate
CID 19261358
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine
CID 91412429
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid (CID 11591770) is (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid is CN(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CC[Se]c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid?
The InChIKey is PIPGPTQCXWGLCH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N2O5Se/c1-28(26(32)33-18-19-8-4-2-5-9-19)21-14-12-20(13-15-21)24(29)27-23(25(30)31)16-17-34-22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3,(H,27,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid?
(2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid has a molecular weight of 525.46 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid is sourced from PubChem (CID 11591770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).