(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid

C21H20N2O3 — CID 7592793

IUPAC(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
SMILESO=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H20N2O3/c24-20(23-18-11-10-16-8-4-5-9-17(16)12-18)13-19(21(25)26)22-14-15-6-2-1-3-7-15/h1-12,19,22H,13-14H2,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyNNRFYTFSQKFQGZ-LJQANCHMSA-N
MW348.40 g/mol
LogP3.41
Rot. Bonds7

About (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid

(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid (PubChem CID 7592793) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
PubChem CID7592793
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
SMILESO=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H20N2O3/c24-20(23-18-11-10-16-8-4-5-9-17(16)12-18)13-19(21(25)26)22-14-15-6-2-1-3-7-15/h1-12,19,22H,13-14H2,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyNNRFYTFSQKFQGZ-LJQANCHMSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(naphthalen-2-ylamino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 18886284
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
CID 35526882
(2R)-2-(3-methoxypropylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7422315
2-(benzylamino)-N-naphthalen-2-ylpropanamide
CID 4870007
(2S)-2-[2-(benzylamino)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
CID 7590858
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid (CID 7592793) is (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid is O=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid?
The InChIKey is NNRFYTFSQKFQGZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20(23-18-11-10-16-8-4-5-9-17(16)12-18)13-19(21(25)26)22-14-15-6-2-1-3-7-15/h1-12,19,22H,13-14H2,(H,23,24)(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid?
(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid has a molecular weight of 348.40 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7592793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).