[3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium

C20H30N3O3S+ — CID 70701945

IUPAC[3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium
SMILESC[S+](C)CCC(C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O3S/c1-20(2,3)26-19(25)23-17(13-15-9-7-6-8-10-15)18(24)22-16(14-21)11-12-27(4)5/h6-10,16-17H,11-13H2,1-5H3,(H-,22,23,24,25)/p+1/t16?,17-/m0/s1
InChIKeyNDCYMBYFQPHDAG-DJNXLDHESA-O
MW392.55 g/mol
LogP2.40
Rot. Bonds8

About [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium

[3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium (PubChem CID 70701945) has the molecular formula C20H30N3O3S+ and a molecular weight of 392.55 g/mol. Its IUPAC name is [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium.

Molecular Properties

Compound Name[3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium
PubChem CID70701945
Molecular FormulaC20H30N3O3S+
Molecular Weight392.55 g/mol
Exact Mass392.20
IUPAC Name[3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium
SMILESC[S+](C)CCC(C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O3S/c1-20(2,3)26-19(25)23-17(13-15-9-7-6-8-10-15)18(24)22-16(14-21)11-12-27(4)5/h6-10,16-17H,11-13H2,1-5H3,(H-,22,23,24,25)/p+1/t16?,17-/m0/s1
InChIKeyNDCYMBYFQPHDAG-DJNXLDHESA-O
XLogP2.40
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
Phe-Met
CID 7010506
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58336634
Ac-Cys(1)-Ala-Phe-Ile-Met-(1)
CID 71716470
FM zwitterion
CID 7010505
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-phenylphenyl)ethyl]carbamate
CID 11494632
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-phenylphenyl)ethyl]carbamate
CID 11646581
tert-butyl N-[(S)-[(cyanomethyl)carbamoyl](phenyl)methyl]carbamate
CID 11659287
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-phenylpropyl]carbamate
CID 11666846

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium?
The IUPAC name of [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium (CID 70701945) is [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium.
What is the SMILES notation for [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium?
The canonical SMILES for [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium is C[S+](C)CCC(C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium?
The InChIKey is NDCYMBYFQPHDAG-DJNXLDHESA-O. The full InChI is InChI=1S/C20H29N3O3S/c1-20(2,3)26-19(25)23-17(13-15-9-7-6-8-10-15)18(24)22-16(14-21)11-12-27(4)5/h6-10,16-17H,11-13H2,1-5H3,(H-,22,23,24,25)/p+1/t16?,17-/m0/s1.
What are the key properties of [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium?
[3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium has a molecular weight of 392.55 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]-dimethylsulfanium is sourced from PubChem (CID 70701945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).