methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride

C13H20ClN3O5S — CID 3077119

IUPACmethyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(=O)c1cc([N+](=O)[O-])c(C)s1.Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-8-10(16(19)20)7-11(22-8)12(17)15-9(13(18)21-2)5-3-4-6-14;/h7,9H,3-6,14H2,1-2H3,(H,15,17);1H/t9-;/m0./s1
InChIKeyZAWJNANCAPLLFB-FVGYRXGTSA-N
MW365.84 g/mol
LogP1.79
Rot. Bonds8

About methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride

methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride (PubChem CID 3077119) has the molecular formula C13H20ClN3O5S and a molecular weight of 365.84 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride
PubChem CID3077119
Molecular FormulaC13H20ClN3O5S
Molecular Weight365.84 g/mol
Exact Mass365.08
IUPAC Namemethyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(=O)c1cc([N+](=O)[O-])c(C)s1.Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-8-10(16(19)20)7-11(22-8)12(17)15-9(13(18)21-2)5-3-4-6-14;/h7,9H,3-6,14H2,1-2H3,(H,15,17);1H/t9-;/m0./s1
InChIKeyZAWJNANCAPLLFB-FVGYRXGTSA-N
XLogP1.79
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride?
The IUPAC name of methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride (CID 3077119) is methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride is COC(=O)[C@H](CCCCN)NC(=O)c1cc([N+](=O)[O-])c(C)s1.Cl.
What is the InChIKey of methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride?
The InChIKey is ZAWJNANCAPLLFB-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H19N3O5S.ClH/c1-8-10(16(19)20)7-11(22-8)12(17)15-9(13(18)21-2)5-3-4-6-14;/h7,9H,3-6,14H2,1-2H3,(H,15,17);1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride?
methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride has a molecular weight of 365.84 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]hexanoate;hydrochloride is sourced from PubChem (CID 3077119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).