(2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid

C25H25ClN2O3 — CID 101045538

IUPAC(2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CNCc1ccccc1
InChIInChI=1S/C25H25ClN2O3/c26-22-13-11-21(12-14-22)18-28(23(25(30)31)15-19-7-3-1-4-8-19)24(29)17-27-16-20-9-5-2-6-10-20/h1-14,23,27H,15-18H2,(H,30,31)/t23-/m0/s1
InChIKeyLWDSBOGVRQRUGK-QHCPKHFHSA-N
MW436.94 g/mol
LogP4.15
Rot. Bonds10

About (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 101045538) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid
PubChem CID101045538
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name(2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CNCc1ccccc1
InChIInChI=1S/C25H25ClN2O3/c26-22-13-11-21(12-14-22)18-28(23(25(30)31)15-19-7-3-1-4-8-19)24(29)17-27-16-20-9-5-2-6-10-20/h1-14,23,27H,15-18H2,(H,30,31)/t23-/m0/s1
InChIKeyLWDSBOGVRQRUGK-QHCPKHFHSA-N
XLogP4.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215150
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214167
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133214649
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133214391
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133214644
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 133214509
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid (CID 101045538) is (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CNCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is LWDSBOGVRQRUGK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c26-22-13-11-21(12-14-22)18-28(23(25(30)31)15-19-7-3-1-4-8-19)24(29)17-27-16-20-9-5-2-6-10-20/h1-14,23,27H,15-18H2,(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 436.94 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzylamino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 101045538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).