(2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid

C11H17N3O3 — CID 144635125

IUPAC(2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid
SMILES[H]/N=C/C(=N\[H])C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C11H17N3O3/c12-6-8(13)10(15)14-9(11(16)17)7-4-2-1-3-5-7/h6-7,9,12-13H,1-5H2,(H,14,15)(H,16,17)/b12-6+,13-8+/t9-/m0/s1
InChIKeyYYGXSBCMXPFYNB-FNKXOENTSA-N
MW239.27 g/mol
LogP0.81
Rot. Bonds5

About (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid

(2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid (PubChem CID 144635125) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid
PubChem CID144635125
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid
SMILES[H]/N=C/C(=N\[H])C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C11H17N3O3/c12-6-8(13)10(15)14-9(11(16)17)7-4-2-1-3-5-7/h6-7,9,12-13H,1-5H2,(H,14,15)(H,16,17)/b12-6+,13-8+/t9-/m0/s1
InChIKeyYYGXSBCMXPFYNB-FNKXOENTSA-N
XLogP0.81
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid (CID 144635125) is (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid is [H]/N=C/C(=N\[H])C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid?
The InChIKey is YYGXSBCMXPFYNB-FNKXOENTSA-N. The full InChI is InChI=1S/C11H17N3O3/c12-6-8(13)10(15)14-9(11(16)17)7-4-2-1-3-5-7/h6-7,9,12-13H,1-5H2,(H,14,15)(H,16,17)/b12-6+,13-8+/t9-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid?
(2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-(2,3-diiminopropanoylamino)acetic acid is sourced from PubChem (CID 144635125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).