(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid

C22H22N2O4 — CID 18663503

IUPAC(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(C(=O)CC#N)cc2)C(=O)O)c1
InChIInChI=1S/C22H22N2O4/c1-14-10-15(2)12-18(11-14)21(26)24(3)19(22(27)28)13-16-4-6-17(7-5-16)20(25)8-9-23/h4-7,10-12,19H,8,13H2,1-3H3,(H,27,28)/t19-/m0/s1
InChIKeyHZIHJKLMZNVDRM-IBGZPJMESA-N
MW378.43 g/mol
LogP3.17
Rot. Bonds7

About (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid

(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid (PubChem CID 18663503) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
PubChem CID18663503
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(C(=O)CC#N)cc2)C(=O)O)c1
InChIInChI=1S/C22H22N2O4/c1-14-10-15(2)12-18(11-14)21(26)24(3)19(22(27)28)13-16-4-6-17(7-5-16)20(25)8-9-23/h4-7,10-12,19H,8,13H2,1-3H3,(H,27,28)/t19-/m0/s1
InChIKeyHZIHJKLMZNVDRM-IBGZPJMESA-N
XLogP3.17
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663508
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid
CID 18663486
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-3-yl)phenyl]propanoic acid
CID 18663505
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663405
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid
CID 54255090
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
CID 18663538
methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate
CID 67772103
ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
CID 70068051
(2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 54108332
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid (CID 18663503) is (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(C(=O)CC#N)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid?
The InChIKey is HZIHJKLMZNVDRM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-10-15(2)12-18(11-14)21(26)24(3)19(22(27)28)13-16-4-6-17(7-5-16)20(25)8-9-23/h4-7,10-12,19H,8,13H2,1-3H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid?
(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 18663503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).