(2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid

C20H18N2O3 — CID 71450917

IUPAC(2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)Nc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C20H18N2O3/c21-18(20(24)25)12-19(23)22-17-9-7-14(8-10-17)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,18H,12,21H2,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyRRVNMFFPCRSEBP-SFHVURJKSA-N
MW334.38 g/mol
LogP3.25
Rot. Bonds5

About (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid

(2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid (PubChem CID 71450917) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid
PubChem CID71450917
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)Nc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C20H18N2O3/c21-18(20(24)25)12-19(23)22-17-9-7-14(8-10-17)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,18H,12,21H2,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyRRVNMFFPCRSEBP-SFHVURJKSA-N
XLogP3.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid (CID 71450917) is (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid is N[C@@H](CC(=O)Nc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid?
The InChIKey is RRVNMFFPCRSEBP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N2O3/c21-18(20(24)25)12-19(23)22-17-9-7-14(8-10-17)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,18H,12,21H2,(H,22,23)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid?
(2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 71450917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).