(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid

C14H20N2O3 — CID 83194689

IUPAC(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid
SMILESCC(C)c1ccccc1NC(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(2)11-6-4-5-7-12(11)16-13(17)8-15-10(3)14(18)19/h4-7,9-10,15H,8H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyHJAIZKGSCZUKNP-JTQLQIEISA-N
MW264.32 g/mol
LogP1.81
Rot. Bonds6

About (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid

(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid (PubChem CID 83194689) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid
PubChem CID83194689
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid
SMILESCC(C)c1ccccc1NC(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(2)11-6-4-5-7-12(11)16-13(17)8-15-10(3)14(18)19/h4-7,9-10,15H,8H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyHJAIZKGSCZUKNP-JTQLQIEISA-N
XLogP1.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194221
(2R)-2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83194252
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
N-(2-propan-2-ylphenyl)propanamide
CID 723442
2-iodo-N-(2-propan-2-ylphenyl)acetamide
CID 4198881
2-methyl-5-oxo-5-(2-propan-2-ylanilino)pentanoic acid
CID 112517159
N-phenyl-2-(2-propan-2-ylanilino)acetamide
CID 7636862
N-(2-propan-2-ylphenyl)-2-(propylamino)acetamide
CID 54818713
2-nitroso-N-(2-propan-2-ylphenyl)acetamide
CID 91475814
1-N,2-N,3-N,4-N-tetrakis(2-propan-2-ylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992289
N-(2-methylphenyl)-2-(2-propan-2-ylanilino)acetamide
CID 42069296
3-(butan-2-ylamino)-N-(2-propan-2-ylphenyl)propanamide
CID 109013163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid (CID 83194689) is (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid is CC(C)c1ccccc1NC(=O)CN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid?
The InChIKey is HJAIZKGSCZUKNP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)11-6-4-5-7-12(11)16-13(17)8-15-10(3)14(18)19/h4-7,9-10,15H,8H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid?
(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid is sourced from PubChem (CID 83194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).