(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

C27H22Cl2N2O3S — CID 142192624

IUPAC(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESNc1cccc(-c2ccsc2CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C27H22Cl2N2O3S/c28-19-9-10-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-25-21(11-12-35-25)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16,30H2,(H,33,34)/t24-/m0/s1
InChIKeyZQLLHYWPJLXJPY-DEOSSOPVSA-N
MW525.46 g/mol
LogP6.64
Rot. Bonds8

About (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 142192624) has the molecular formula C27H22Cl2N2O3S and a molecular weight of 525.46 g/mol. Its IUPAC name is (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID142192624
Molecular FormulaC27H22Cl2N2O3S
Molecular Weight525.46 g/mol
Exact Mass524.07
IUPAC Name(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESNc1cccc(-c2ccsc2CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C27H22Cl2N2O3S/c28-19-9-10-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-25-21(11-12-35-25)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16,30H2,(H,33,34)/t24-/m0/s1
InChIKeyZQLLHYWPJLXJPY-DEOSSOPVSA-N
XLogP6.64
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 10140527
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
CID 20779311
2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490239
(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10187549
(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid
CID 59121721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 142192624) is (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is Nc1cccc(-c2ccsc2CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is ZQLLHYWPJLXJPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3S/c28-19-9-10-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-25-21(11-12-35-25)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16,30H2,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 525.46 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 142192624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).