(2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid

C17H18N2O3 — CID 71450918

IUPAC(2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)Nc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O3/c18-15(17(21)22)11-16(20)19-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyWDYJIQGHSWOBSI-HNNXBMFYSA-N
MW298.34 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid

(2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid (PubChem CID 71450918) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid
PubChem CID71450918
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)Nc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O3/c18-15(17(21)22)11-16(20)19-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyWDYJIQGHSWOBSI-HNNXBMFYSA-N
XLogP2.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.02
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-benzylanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid (CID 71450918) is (2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid is N[C@@H](CC(=O)Nc1ccc(Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid?
The InChIKey is WDYJIQGHSWOBSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-15(17(21)22)11-16(20)19-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid?
(2S)-2-amino-4-(4-benzylanilino)-4-oxobutanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.02, 6 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-benzylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 71450918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).