methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate

C18H20N4O5S — CID 101354159

IUPACmethyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)OC
InChIInChI=1S/C18H20N4O5S/c1-12-5-7-15(8-6-12)28(25,26)22-10-14(20-11-22)9-16(18(24)27-4)21-17(23)13(2)19-3/h5-8,10-11,13,16H,9H2,1-2,4H3,(H,21,23)/t13-,16-/m0/s1
InChIKeyKGFXYGLPYAELRV-BBRMVZONSA-N
MW404.45 g/mol
LogP0.94
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate

methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate (PubChem CID 101354159) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
PubChem CID101354159
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Namemethyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)OC
InChIInChI=1S/C18H20N4O5S/c1-12-5-7-15(8-6-12)28(25,26)22-10-14(20-11-22)9-16(18(24)27-4)21-17(23)13(2)19-3/h5-8,10-11,13,16H,9H2,1-2,4H3,(H,21,23)/t13-,16-/m0/s1
InChIKeyKGFXYGLPYAELRV-BBRMVZONSA-N
XLogP0.94
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate (CID 101354159) is methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate is [C-]#[N+][C@@H](C)C(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The InChIKey is KGFXYGLPYAELRV-BBRMVZONSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-12-5-7-15(8-6-12)28(25,26)22-10-14(20-11-22)9-16(18(24)27-4)21-17(23)13(2)19-3/h5-8,10-11,13,16H,9H2,1-2,4H3,(H,21,23)/t13-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate has a molecular weight of 404.45 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate is sourced from PubChem (CID 101354159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).