[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate

C17H24N2O5 — CID 97310488

IUPAC[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)O[C@H](C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C17H24N2O5/c1-10(2)14(15(20)18-17(4,5)6)24-16(21)13-11(3)8-7-9-12(13)19(22)23/h7-10,14H,1-6H3,(H,18,20)/t14-/m0/s1
InChIKeyXBXALVYMLMBNLZ-AWEZNQCLSA-N
MW336.39 g/mol
LogP3.00
Rot. Bonds5

About [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate

[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate (PubChem CID 97310488) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
PubChem CID97310488
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)O[C@H](C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C17H24N2O5/c1-10(2)14(15(20)18-17(4,5)6)24-16(21)13-11(3)8-7-9-12(13)19(22)23/h7-10,14H,1-6H3,(H,18,20)/t14-/m0/s1
InChIKeyXBXALVYMLMBNLZ-AWEZNQCLSA-N
XLogP3.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide
CID 99842764
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 46660858
propyl 2-methyl-6-nitrobenzoate
CID 43416519
(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
CID 28880412
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 40938457
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
propan-2-yl 2-formyl-6-nitrobenzoate
CID 133062231

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate (CID 97310488) is [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)O[C@H](C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate?
The InChIKey is XBXALVYMLMBNLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-10(2)14(15(20)18-17(4,5)6)24-16(21)13-11(3)8-7-9-12(13)19(22)23/h7-10,14H,1-6H3,(H,18,20)/t14-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate?
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate has a molecular weight of 336.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 97310488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).