2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid

C24H28N2O3 — CID 59718054

IUPAC2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
SMILESCCCCC(=O)C(NCc1ccc(-c2ccccc2C#N)cc1)(C(=O)O)C(C)C
InChIInChI=1S/C24H28N2O3/c1-4-5-10-22(27)24(17(2)3,23(28)29)26-16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25/h6-9,11-14,17,26H,4-5,10,16H2,1-3H3,(H,28,29)
InChIKeyUXWPUMMFXLBXSO-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.55
Rot. Bonds10

About 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid

2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid (PubChem CID 59718054) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
PubChem CID59718054
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
SMILESCCCCC(=O)C(NCc1ccc(-c2ccccc2C#N)cc1)(C(=O)O)C(C)C
InChIInChI=1S/C24H28N2O3/c1-4-5-10-22(27)24(17(2)3,23(28)29)26-16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25/h6-9,11-14,17,26H,4-5,10,16H2,1-3H3,(H,28,29)
InChIKeyUXWPUMMFXLBXSO-UHFFFAOYSA-N
XLogP4.55
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-L-valine methyl ester
CID 16744794
(2R)-2-(benzylamino)-2-phenylpropanoic acid
CID 101031670
3-(2-Cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 155560110
Methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
CID 21840358
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
CID 22852210
2-(Benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid
CID 67926023
(2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
CID 69140726
2-[[1-[4-(4-Cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
CID 70004870
2-[(3-Methylbutylamino)methyl]benzonitrile;2-[3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 144358594
2-Amino-3-[2-[[(2-cyclohexyl-1-methyl-ethyl)amino]methyl]phenyl]propanoic acid
CID 145999417
N-[(2'-Cyano-(1,1'-biphenyl)-4-YL)methyl]valine methyl ester
CID 21840377
N-(4-isopropylphenyl-1-carbonyl)-d-phenylalanine
CID 83776772

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid?
The IUPAC name of 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid (CID 59718054) is 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid.
What is the SMILES notation for 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid?
The canonical SMILES for 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid is CCCCC(=O)C(NCc1ccc(-c2ccccc2C#N)cc1)(C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid?
The InChIKey is UXWPUMMFXLBXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-5-10-22(27)24(17(2)3,23(28)29)26-16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25/h6-9,11-14,17,26H,4-5,10,16H2,1-3H3,(H,28,29).
What are the key properties of 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid?
2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid has a molecular weight of 392.50 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid is sourced from PubChem (CID 59718054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).