3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid

C14H28N2O3 — CID 122017989

IUPAC3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid
SMILESCC(C)(C)CN(CC(C)(C)C)C(=O)NCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-13(2,3)9-16(10-14(4,5)6)12(19)15-8-7-11(17)18/h7-10H2,1-6H3,(H,15,19)(H,17,18)
InChIKeyLEBMMZJFWYZCGC-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.56
Rot. Bonds5

About 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid

3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid (PubChem CID 122017989) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid
PubChem CID122017989
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid
SMILESCC(C)(C)CN(CC(C)(C)C)C(=O)NCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-13(2,3)9-16(10-14(4,5)6)12(19)15-8-7-11(17)18/h7-10H2,1-6H3,(H,15,19)(H,17,18)
InChIKeyLEBMMZJFWYZCGC-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
CID 122019025
3-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid
CID 79386088
4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 122022173
3-[bis(2-methylpropyl)carbamoylamino]propanoic acid
CID 61378500
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
3-[ethyl(propylcarbamoyl)amino]propanoic acid
CID 61007804
3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61195850
4-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]butanoic acid
CID 79379882
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
3-[2,2-dimethylpropyl(ethyl)amino]propanoic acid
CID 58066359
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]propanoic acid
CID 107471719
3-(2,2-diaminobutanoylamino)propanoic acid
CID 19365664

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid (CID 122017989) is 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid is CC(C)(C)CN(CC(C)(C)C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid?
The InChIKey is LEBMMZJFWYZCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-13(2,3)9-16(10-14(4,5)6)12(19)15-8-7-11(17)18/h7-10H2,1-6H3,(H,15,19)(H,17,18).
What are the key properties of 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid?
3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122017989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).