propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate

C18H24N2O5S — CID 167015403

IUPACpropan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](c1ccccc1)S(C)=O)C(=O)OC(C)C
InChIInChI=1S/C18H24N2O5S/c1-12(2)25-18(23)15(10-9-14(21)11-19)20-17(22)16(26(3)24)13-7-5-4-6-8-13/h4-8,11-12,15-16,19H,9-10H2,1-3H3,(H,20,22)/b19-11+/t15-,16-,26?/m0/s1
InChIKeyZMHBGTXMUFREKO-QWJBKXNUSA-N
MW380.47 g/mol
LogP1.54
Rot. Bonds10

About propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate (PubChem CID 167015403) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate
PubChem CID167015403
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Namepropan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](c1ccccc1)S(C)=O)C(=O)OC(C)C
InChIInChI=1S/C18H24N2O5S/c1-12(2)25-18(23)15(10-9-14(21)11-19)20-17(22)16(26(3)24)13-7-5-4-6-8-13/h4-8,11-12,15-16,19H,9-10H2,1-3H3,(H,20,22)/b19-11+/t15-,16-,26?/m0/s1
InChIKeyZMHBGTXMUFREKO-QWJBKXNUSA-N
XLogP1.54
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate 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

propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-2-[[(2S)-2-ethoxy-3-phenylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015106
propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate
CID 126555385
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170445453
propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate
CID 167015377
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 167015206

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate (CID 167015403) is propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](c1ccccc1)S(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate?
The InChIKey is ZMHBGTXMUFREKO-QWJBKXNUSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12(2)25-18(23)15(10-9-14(21)11-19)20-17(22)16(26(3)24)13-7-5-4-6-8-13/h4-8,11-12,15-16,19H,9-10H2,1-3H3,(H,20,22)/b19-11+/t15-,16-,26?/m0/s1.
What are the key properties of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate has a molecular weight of 380.47 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate is sourced from PubChem (CID 167015403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).