2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid

C17H24N2O5S — CID 120533439

IUPAC2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1cc([N+](=O)[O-])ccc1SC(C)C)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-5-17(6-2,16(21)22)10-18-15(20)13-9-12(19(23)24)7-8-14(13)25-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyAOVIGTZDAMBIRH-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.72
Rot. Bonds9

About 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid

2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid (PubChem CID 120533439) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid
PubChem CID120533439
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1cc([N+](=O)[O-])ccc1SC(C)C)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-5-17(6-2,16(21)22)10-18-15(20)13-9-12(19(23)24)7-8-14(13)25-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyAOVIGTZDAMBIRH-UHFFFAOYSA-N
XLogP3.72
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
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

N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide
CID 75443336
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
CID 120526021
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide
CID 2807262
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 115429625
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid (CID 120533439) is 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1cc([N+](=O)[O-])ccc1SC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid?
The InChIKey is AOVIGTZDAMBIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-5-17(6-2,16(21)22)10-18-15(20)13-9-12(19(23)24)7-8-14(13)25-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 120533439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).