(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C16H28N4O6S — CID 118175684

IUPAC(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCS(=O)(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C
InChIInChI=1S/C16H28N4O6S/c1-5-9-27(25,26)19-13(10(2)3)14(21)17-11(4)15(22)20-8-6-7-12(18-20)16(23)24/h5,10-13,18-19H,1,6-9H2,2-4H3,(H,17,21)(H,23,24)/t11-,12-,13-/m0/s1
InChIKeyUEILBEDRGBQJFP-AVGNSLFASA-N
MW404.49 g/mol
LogP-0.80
Rot. Bonds9

About (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 118175684) has the molecular formula C16H28N4O6S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID118175684
Molecular FormulaC16H28N4O6S
Molecular Weight404.49 g/mol
Exact Mass404.17
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCS(=O)(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C
InChIInChI=1S/C16H28N4O6S/c1-5-9-27(25,26)19-13(10(2)3)14(21)17-11(4)15(22)20-8-6-7-12(18-20)16(23)24/h5,10-13,18-19H,1,6-9H2,2-4H3,(H,17,21)(H,23,24)/t11-,12-,13-/m0/s1
InChIKeyUEILBEDRGBQJFP-AVGNSLFASA-N
XLogP-0.80
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 118175684) is (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C=CCS(=O)(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is UEILBEDRGBQJFP-AVGNSLFASA-N. The full InChI is InChI=1S/C16H28N4O6S/c1-5-9-27(25,26)19-13(10(2)3)14(21)17-11(4)15(22)20-8-6-7-12(18-20)16(23)24/h5,10-13,18-19H,1,6-9H2,2-4H3,(H,17,21)(H,23,24)/t11-,12-,13-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of -0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 118175684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).