methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate

C15H20N2O5 — CID 7299498

IUPACmethyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H20N2O5/c1-9(2)8-12(15(19)22-4)16-14(18)11-6-5-7-13(10(11)3)17(20)21/h5-7,9,12H,8H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyRUKAOKHSQQYPBM-LBPRGKRZSA-N
MW308.33 g/mol
LogP2.22
Rot. Bonds6

About methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate

methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate (PubChem CID 7299498) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
PubChem CID7299498
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H20N2O5/c1-9(2)8-12(15(19)22-4)16-14(18)11-6-5-7-13(10(11)3)17(20)21/h5-7,9,12H,8H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyRUKAOKHSQQYPBM-LBPRGKRZSA-N
XLogP2.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.22
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'}

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Related Compounds

methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate (CID 7299498) is methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate?
The InChIKey is RUKAOKHSQQYPBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(2)8-12(15(19)22-4)16-14(18)11-6-5-7-13(10(11)3)17(20)21/h5-7,9,12H,8H2,1-4H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate?
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate has a molecular weight of 308.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate is sourced from PubChem (CID 7299498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).