3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid

C14H27N3O3 — CID 65266295

IUPAC3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NCCCNC1CC1)C(C)(C)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-13(2,11(18)19)14(3,4)17-12(20)16-9-5-8-15-10-6-7-10/h10,15H,5-9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYXXYMSWCLHYOCB-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.32
Rot. Bonds8

About 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid

3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65266295) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65266295
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NCCCNC1CC1)C(C)(C)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-13(2,11(18)19)14(3,4)17-12(20)16-9-5-8-15-10-6-7-10/h10,15H,5-9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYXXYMSWCLHYOCB-UHFFFAOYSA-N
XLogP1.32
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(cyclopropylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 62050385
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265907
N-[3-(cyclopropylamino)propyl]-2,2-dimethylpropanamide
CID 43596452
3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266386
N-[3-(cyclopropylamino)propyl]acetamide
CID 43596501
3-[(4-ethoxy-4-oxobutyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265130
2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004455
2-[3-(cyclopropylamino)propylamino]-2-methylbutanoic acid
CID 114988166
3-[2-(diethylamino)ethylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265934
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65263860
(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 61408013

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid (CID 65266295) is 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)NCCCNC1CC1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is YXXYMSWCLHYOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-13(2,11(18)19)14(3,4)17-12(20)16-9-5-8-15-10-6-7-10/h10,15H,5-9H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).