(2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid

C11H20N4O3 — CID 22840786

IUPAC(2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid
SMILESCC(=O)N[C@@H](C(=O)O)C1CCC(N=C(N)N)CC1
InChIInChI=1S/C11H20N4O3/c1-6(16)14-9(10(17)18)7-2-4-8(5-3-7)15-11(12)13/h7-9H,2-5H2,1H3,(H,14,16)(H,17,18)(H4,12,13,15)/t7?,8?,9-/m1/s1
InChIKeySBNYILRFZWPGGM-AMDVSUOASA-N
MW256.31 g/mol
LogP-0.59
Rot. Bonds4

About (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid

(2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid (PubChem CID 22840786) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid
PubChem CID22840786
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name(2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid
SMILESCC(=O)N[C@@H](C(=O)O)C1CCC(N=C(N)N)CC1
InChIInChI=1S/C11H20N4O3/c1-6(16)14-9(10(17)18)7-2-4-8(5-3-7)15-11(12)13/h7-9H,2-5H2,1H3,(H,14,16)(H,17,18)(H4,12,13,15)/t7?,8?,9-/m1/s1
InChIKeySBNYILRFZWPGGM-AMDVSUOASA-N
XLogP-0.59
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid?
The IUPAC name of (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid (CID 22840786) is (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid.
What is the SMILES notation for (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid?
The canonical SMILES for (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid is CC(=O)N[C@@H](C(=O)O)C1CCC(N=C(N)N)CC1.
What is the InChIKey of (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid?
The InChIKey is SBNYILRFZWPGGM-AMDVSUOASA-N. The full InChI is InChI=1S/C11H20N4O3/c1-6(16)14-9(10(17)18)7-2-4-8(5-3-7)15-11(12)13/h7-9H,2-5H2,1H3,(H,14,16)(H,17,18)(H4,12,13,15)/t7?,8?,9-/m1/s1.
What are the key properties of (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid?
(2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid has a molecular weight of 256.31 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid is sourced from PubChem (CID 22840786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).