(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

C28H20Cl2N2O4S — CID 10187549

IUPAC(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1cnc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H20Cl2N2O4S/c29-19-10-11-21(22(30)14-19)27(33)32(23(28(34)35)12-17-6-2-1-3-7-17)16-20-15-31-26(37-20)25-13-18-8-4-5-9-24(18)36-25/h1-11,13-15,23H,12,16H2,(H,34,35)/t23-/m0/s1
InChIKeyYFMDCHIBHIMJPZ-QHCPKHFHSA-N
MW551.45 g/mol
LogP7.20
Rot. Bonds8

About (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 10187549) has the molecular formula C28H20Cl2N2O4S and a molecular weight of 551.45 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID10187549
Molecular FormulaC28H20Cl2N2O4S
Molecular Weight551.45 g/mol
Exact Mass550.05
IUPAC Name(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1cnc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H20Cl2N2O4S/c29-19-10-11-21(22(30)14-19)27(33)32(23(28(34)35)12-17-6-2-1-3-7-17)16-20-15-31-26(37-20)25-13-18-8-4-5-9-24(18)36-25/h1-11,13-15,23H,12,16H2,(H,34,35)/t23-/m0/s1
InChIKeyYFMDCHIBHIMJPZ-QHCPKHFHSA-N
XLogP7.20
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490239
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
(2S)-2-[[2-[5-(1-benzofuran-2-yl)thiophen-2-yl]acetyl]-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 5278821
(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid
CID 59121721
(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
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 10187549) is (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1cnc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is YFMDCHIBHIMJPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4S/c29-19-10-11-21(22(30)14-19)27(33)32(23(28(34)35)12-17-6-2-1-3-7-17)16-20-15-31-26(37-20)25-13-18-8-4-5-9-24(18)36-25/h1-11,13-15,23H,12,16H2,(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 551.45 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10187549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).