(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride

C30H30ClN3O4 — CID 56972174

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride
SMILESCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1.Cl
InChIInChI=1S/C30H29N3O4.ClH/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23;/h2-18,27,32H,19-21H2,1H3,(H,35,36);1H/t27-;/m0./s1
InChIKeyKXNKIKXTGRMLEY-YCBFMBTMSA-N
MW532.04 g/mol
LogP5.36
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride

(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 56972174) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride
PubChem CID56972174
Molecular FormulaC30H30ClN3O4
Molecular Weight532.04 g/mol
Exact Mass531.19
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride
SMILESCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1.Cl
InChIInChI=1S/C30H29N3O4.ClH/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23;/h2-18,27,32H,19-21H2,1H3,(H,35,36);1H/t27-;/m0./s1
InChIKeyKXNKIKXTGRMLEY-YCBFMBTMSA-N
XLogP5.36
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

GW 1929
CID 6518171
(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11315033
(2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid
CID 10602637
3-(2,3-Dihydro-benzofuran-5-yl)-2-pyridin-2-yl-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11280474
(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 16665100
4-(4-(2-(Phenyl-2-pyridinylamino)ethoxy)phenyl)butyric acid
CID 25098573
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 71550913
3-Phenyl-4-(4-(3-(pyridin-2-ylamino)propoxy)phenyl)butanoic acid
CID 9908437
n-Isopropyl-1-[3-(3-ethoxyphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10274114
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10554759
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoic acid
CID 10792674
(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10793522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride (CID 56972174) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride is CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1.Cl.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride?
The InChIKey is KXNKIKXTGRMLEY-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H29N3O4.ClH/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23;/h2-18,27,32H,19-21H2,1H3,(H,35,36);1H/t27-;/m0./s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 532.04 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 56972174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).