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

C16H28N4O5 — CID 126628811

IUPAC(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C
InChIInChI=1S/C16H28N4O5/c1-5-12(21)18-13(9(2)3)14(22)17-10(4)15(23)20-8-6-7-11(19-20)16(24)25/h9-11,13,19H,5-8H2,1-4H3,(H,17,22)(H,18,21)(H,24,25)/t10-,11-,13-/m0/s1
InChIKeyFNBBBOQWJNITIH-GVXVVHGQSA-N
MW356.42 g/mol
LogP-0.38
Rot. Bonds7

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

(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 126628811) has the molecular formula C16H28N4O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID126628811
Molecular FormulaC16H28N4O5
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C
InChIInChI=1S/C16H28N4O5/c1-5-12(21)18-13(9(2)3)14(22)17-10(4)15(23)20-8-6-7-11(19-20)16(24)25/h9-11,13,19H,5-8H2,1-4H3,(H,17,22)(H,18,21)(H,24,25)/t10-,11-,13-/m0/s1
InChIKeyFNBBBOQWJNITIH-GVXVVHGQSA-N
XLogP-0.38
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 126628811) is (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CCC(=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-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is FNBBBOQWJNITIH-GVXVVHGQSA-N. The full InChI is InChI=1S/C16H28N4O5/c1-5-12(21)18-13(9(2)3)14(22)17-10(4)15(23)20-8-6-7-11(19-20)16(24)25/h9-11,13,19H,5-8H2,1-4H3,(H,17,22)(H,18,21)(H,24,25)/t10-,11-,13-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of -0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 126628811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).