(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid

C19H18N2O3 — CID 23519941

IUPAC(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
SMILESCN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C19H18N2O3/c1-21(13-16-5-3-2-4-6-16)18(22)17(19(23)24)11-14-7-9-15(12-20)10-8-14/h2-10,17H,11,13H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyHIVNQDVMXDXKSB-QGZVFWFLSA-N
MW322.36 g/mol
LogP2.46
Rot. Bonds6

About (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid

(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid (PubChem CID 23519941) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
PubChem CID23519941
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
SMILESCN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C19H18N2O3/c1-21(13-16-5-3-2-4-6-16)18(22)17(19(23)24)11-14-7-9-15(12-20)10-8-14/h2-10,17H,11,13H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyHIVNQDVMXDXKSB-QGZVFWFLSA-N
XLogP2.46
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
CID 21338609
(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid
CID 21338614
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296
N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 55586552
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide
CID 106112028
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide
CID 81082817
N-benzyl-3-cyano-N,2-dimethylpropanamide
CID 82113791
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
N-[1-[(4-cyanophenyl)methyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 134004262

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid (CID 23519941) is (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid is CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid?
The InChIKey is HIVNQDVMXDXKSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-21(13-16-5-3-2-4-6-16)18(22)17(19(23)24)11-14-7-9-15(12-20)10-8-14/h2-10,17H,11,13H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid?
(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 23519941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).