(3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid

C8H15N3O3 — CID 174621962

IUPAC(3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@@H](CC)C(=O)NN(C)C
InChIInChI=1S/C8H15N3O3/c1-4-5(6(9)8(13)14)7(12)10-11(2)3/h5,9H,4H2,1-3H3,(H,10,12)(H,13,14)/b9-6-/t5-/m1/s1
InChIKeyHFQYGEHZVJYVAL-ZOWGJHEZSA-N
MW201.23 g/mol
LogP-0.29
Rot. Bonds5

About (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid

(3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid (PubChem CID 174621962) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid.

Molecular Properties

Compound Name(3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid
PubChem CID174621962
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Name(3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@@H](CC)C(=O)NN(C)C
InChIInChI=1S/C8H15N3O3/c1-4-5(6(9)8(13)14)7(12)10-11(2)3/h5,9H,4H2,1-3H3,(H,10,12)(H,13,14)/b9-6-/t5-/m1/s1
InChIKeyHFQYGEHZVJYVAL-ZOWGJHEZSA-N
XLogP-0.29
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid?
The IUPAC name of (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid (CID 174621962) is (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid.
What is the SMILES notation for (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid?
The canonical SMILES for (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid is [H]/N=C(\C(=O)O)[C@@H](CC)C(=O)NN(C)C.
What is the InChIKey of (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid?
The InChIKey is HFQYGEHZVJYVAL-ZOWGJHEZSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-4-5(6(9)8(13)14)7(12)10-11(2)3/h5,9H,4H2,1-3H3,(H,10,12)(H,13,14)/b9-6-/t5-/m1/s1.
What are the key properties of (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid?
(3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid has a molecular weight of 201.23 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(dimethylaminocarbamoyl)-2-iminopentanoic acid is sourced from PubChem (CID 174621962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).