4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid

C12H21N3O3 — CID 122014373

IUPAC4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid
SMILESCC(C)(CCC#N)CNC(=O)NCCCC(=O)O
InChIInChI=1S/C12H21N3O3/c1-12(2,6-4-7-13)9-15-11(18)14-8-3-5-10(16)17/h3-6,8-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKDAJYBAQIYKSRY-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.48
Rot. Bonds8

About 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid

4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid (PubChem CID 122014373) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid
PubChem CID122014373
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid
SMILESCC(C)(CCC#N)CNC(=O)NCCCC(=O)O
InChIInChI=1S/C12H21N3O3/c1-12(2,6-4-7-13)9-15-11(18)14-8-3-5-10(16)17/h3-6,8-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKDAJYBAQIYKSRY-UHFFFAOYSA-N
XLogP1.48
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(cyanomethylcarbamoylamino)hexanoic acid
CID 108864686
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
CID 122002181
4-[(2-hydroxy-4,4-dimethylpentyl)carbamoylamino]butanoic acid
CID 122023225
6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 113479248
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294940
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
CID 115653050

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid (CID 122014373) is 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid is CC(C)(CCC#N)CNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid?
The InChIKey is KDAJYBAQIYKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,6-4-7-13)9-15-11(18)14-8-3-5-10(16)17/h3-6,8-9H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid?
4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122014373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).