methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate

C15H22N2O3S — CID 43248996

IUPACmethyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1ccccc1N
InChIInChI=1S/C15H22N2O3S/c1-10(2)8-12(15(19)20-3)17-14(18)9-21-13-7-5-4-6-11(13)16/h4-7,10,12H,8-9,16H2,1-3H3,(H,17,18)
InChIKeyJDBAXPJLGXQVRT-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.06
Rot. Bonds7

About methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate

methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate (PubChem CID 43248996) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
PubChem CID43248996
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1ccccc1N
InChIInChI=1S/C15H22N2O3S/c1-10(2)8-12(15(19)20-3)17-14(18)9-21-13-7-5-4-6-11(13)16/h4-7,10,12H,8-9,16H2,1-3H3,(H,17,18)
InChIKeyJDBAXPJLGXQVRT-UHFFFAOYSA-N
XLogP2.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate 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

methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 43299696
methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 118705831
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 43032786
methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 40964364
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841113
methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 25388111
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate (CID 43248996) is methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CSc1ccccc1N.
What is the InChIKey of methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The InChIKey is JDBAXPJLGXQVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(2)8-12(15(19)20-3)17-14(18)9-21-13-7-5-4-6-11(13)16/h4-7,10,12H,8-9,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate has a molecular weight of 310.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 43248996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).