ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate

C22H25ClN6O3 — CID 67154131

IUPACethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)C(C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)N(C)c1nn[nH]n1
InChIInChI=1S/C22H25ClN6O3/c1-4-32-21(31)14(2)24-19(20(30)29(3)22-25-27-28-26-22)12-15-8-10-16(11-9-15)17-6-5-7-18(23)13-17/h5-11,13-14,19,24H,4,12H2,1-3H3,(H,25,26,27,28)/t14?,19-/m0/s1
InChIKeyVXGBRIZSIWJAFX-PKDNWHCCSA-N
MW456.93 g/mol
LogP2.64
Rot. Bonds9

About ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate

ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate (PubChem CID 67154131) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate
PubChem CID67154131
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Nameethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)C(C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)N(C)c1nn[nH]n1
InChIInChI=1S/C22H25ClN6O3/c1-4-32-21(31)14(2)24-19(20(30)29(3)22-25-27-28-26-22)12-15-8-10-16(11-9-15)17-6-5-7-18(23)13-17/h5-11,13-14,19,24H,4,12H2,1-3H3,(H,25,26,27,28)/t14?,19-/m0/s1
InChIKeyVXGBRIZSIWJAFX-PKDNWHCCSA-N
XLogP2.64
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate
CID 58280554
ethyl (2S)-2-[[(2S)-1-[(N-amino-N-methylcarbamohydrazonoyl)amino]-3-[4-(3-chlorophenyl)phenyl]-1-oxopropan-2-yl]amino]propanoate
CID 137037668
ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
CID 123897494
(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid
CID 53238909
ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylamino]-1-oxopropan-2-yl]amino]propanoate
CID 142800139
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
ethyl (2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 67208813
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
CID 90071825
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate?
The IUPAC name of ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate (CID 67154131) is ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate?
The canonical SMILES for ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate is CCOC(=O)C(C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)N(C)c1nn[nH]n1.
What is the InChIKey of ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate?
The InChIKey is VXGBRIZSIWJAFX-PKDNWHCCSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-4-32-21(31)14(2)24-19(20(30)29(3)22-25-27-28-26-22)12-15-8-10-16(11-9-15)17-6-5-7-18(23)13-17/h5-11,13-14,19,24H,4,12H2,1-3H3,(H,25,26,27,28)/t14?,19-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate?
ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate has a molecular weight of 456.93 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate is sourced from PubChem (CID 67154131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).