tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate

C18H28N2O3 — CID 139981107

IUPACtert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate
SMILESCN[C@@H](CC(=O)Nc1ccc(C(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-12(2)13-7-9-14(10-8-13)20-16(21)11-15(19-6)17(22)23-18(3,4)5/h7-10,12,15,19H,11H2,1-6H3,(H,20,21)/t15-/m0/s1
InChIKeyNVQDUGXQOASLER-HNNXBMFYSA-N
MW320.43 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate

tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate (PubChem CID 139981107) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate
PubChem CID139981107
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate
SMILESCN[C@@H](CC(=O)Nc1ccc(C(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-12(2)13-7-9-14(10-8-13)20-16(21)11-15(19-6)17(22)23-18(3,4)5/h7-10,12,15,19H,11H2,1-6H3,(H,20,21)/t15-/m0/s1
InChIKeyNVQDUGXQOASLER-HNNXBMFYSA-N
XLogP3.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
2-[(2-methylpropan-2-yl)oxy]-N-(4-propan-2-ylphenyl)acetamide
CID 112604884
tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate
CID 4566860
3-amino-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 64683934
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
2-iodo-N-(4-propan-2-ylphenyl)acetamide
CID 60723215
(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid
CID 122038999
2-(methylamino)-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119672801
tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate
CID 70004571
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
3-cyano-N-(4-propan-2-ylphenyl)butanamide
CID 82115706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate?
The IUPAC name of tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate (CID 139981107) is tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate.
What is the SMILES notation for tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate?
The canonical SMILES for tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate is CN[C@@H](CC(=O)Nc1ccc(C(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate?
The InChIKey is NVQDUGXQOASLER-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-12(2)13-7-9-14(10-8-13)20-16(21)11-15(19-6)17(22)23-18(3,4)5/h7-10,12,15,19H,11H2,1-6H3,(H,20,21)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate?
tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate has a molecular weight of 320.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate is sourced from PubChem (CID 139981107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).