4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid

C14H28N2O3 — CID 122022173

IUPAC4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
SMILESCC(C)CN(CC(C)(C)C)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-11(2)9-16(10-14(3,4)5)13(19)15-8-6-7-12(17)18/h11H,6-10H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyNQLVJFJTNHDNIG-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.56
Rot. Bonds7

About 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid

4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid (PubChem CID 122022173) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
PubChem CID122022173
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
SMILESCC(C)CN(CC(C)(C)C)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-11(2)9-16(10-14(3,4)5)13(19)15-8-6-7-12(17)18/h11H,6-10H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyNQLVJFJTNHDNIG-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(2-methylpropyl)carbamoylamino]propanoic acid
CID 61378500
3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid
CID 122017989
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 55001169
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65290122
6-[[methyl(2-methylpropyl)carbamoyl]amino]hexanoic acid
CID 61196248
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
6-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]hexanoic acid
CID 55000606
2-[2-methylpropyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
CID 113327921
4-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]butanoic acid
CID 79379882
4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid
CID 122022763
6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid
CID 61378859

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid (CID 122022173) is 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid is CC(C)CN(CC(C)(C)C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid?
The InChIKey is NQLVJFJTNHDNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-11(2)9-16(10-14(3,4)5)13(19)15-8-6-7-12(17)18/h11H,6-10H2,1-5H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid?
4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).