4-(tert-butylcarbamoylamino)butanoic acid

C9H18N2O3 — CID 2185486

IUPAC4-(tert-butylcarbamoylamino)butanoic acid
SMILESCC(C)(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O3/c1-9(2,3)11-8(14)10-6-4-5-7(12)13/h4-6H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyNBPYURFMOCNTEH-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.95
Rot. Bonds4

About 4-(tert-butylcarbamoylamino)butanoic acid

4-(tert-butylcarbamoylamino)butanoic acid (PubChem CID 2185486) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(tert-butylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(tert-butylcarbamoylamino)butanoic acid
PubChem CID2185486
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name4-(tert-butylcarbamoylamino)butanoic acid
SMILESCC(C)(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O3/c1-9(2,3)11-8(14)10-6-4-5-7(12)13/h4-6H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyNBPYURFMOCNTEH-UHFFFAOYSA-N
XLogP0.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 106330626
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
1-tert-butyl-3-(3-chloropropyl)urea
CID 108896882
1-tert-butyl-3-hexylurea
CID 115571487
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075360
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
6-(trifluoromethylcarbamoylamino)hexanoic acid
CID 108865862

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(tert-butylcarbamoylamino)butanoic acid (CID 2185486) is 4-(tert-butylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(tert-butylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(tert-butylcarbamoylamino)butanoic acid is CC(C)(C)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(tert-butylcarbamoylamino)butanoic acid?
The InChIKey is NBPYURFMOCNTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-9(2,3)11-8(14)10-6-4-5-7(12)13/h4-6H2,1-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 4-(tert-butylcarbamoylamino)butanoic acid?
4-(tert-butylcarbamoylamino)butanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylcarbamoylamino)butanoic acid is sourced from PubChem (CID 2185486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).