methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

C13H16N2O5S — CID 2841721

IUPACmethyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-20-13(17)11(6-7-21-2)14-12(16)9-4-3-5-10(8-9)15(18)19/h3-5,8,11H,6-7H2,1-2H3,(H,14,16)
InChIKeyZLFYSBJOSYWXDW-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.62
Rot. Bonds7

About methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (PubChem CID 2841721) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
PubChem CID2841721
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-20-13(17)11(6-7-21-2)14-12(16)9-4-3-5-10(8-9)15(18)19/h3-5,8,11H,6-7H2,1-2H3,(H,14,16)
InChIKeyZLFYSBJOSYWXDW-UHFFFAOYSA-N
XLogP1.62
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(Methylsulfanyl)-2-[(3-nitrophenyl)formamido]butanoic acid
CID 3768054
Glycine, N-(3-nitrobenzoyl)-
CID 94858
N-(3,5-Dinitrobenzoyl)-DL-leucine
CID 344243
N-(1-methoxypropan-2-yl)-3-nitrobenzamide
CID 2904956
[18F]Mfnbmb
CID 44236873
N-[2-(tert-butylsulfanyl)ethyl]-3-nitrobenzamide
CID 2269293
N-[2-(benzylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283168
N-[2-(tert-butylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283818
Methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate
CID 2914519
Ethyl [(4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-2-nitrophenyl)thio]acetate
CID 23857579
2-[(2S)-4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoyl]sulfanylacetic acid
CID 145981865
2-{[4-(Methylsulfanyl)-3-nitrophenyl]formamido}acetic acid
CID 2525973

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (CID 2841721) is methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The InChIKey is ZLFYSBJOSYWXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-13(17)11(6-7-21-2)14-12(16)9-4-3-5-10(8-9)15(18)19/h3-5,8,11H,6-7H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate has a molecular weight of 312.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 2841721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).