3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid

C17H26N2O3 — CID 122002181

IUPAC3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
SMILESCC(C)(CCCc1ccccc1)CNC(=O)NCCC(=O)O
InChIInChI=1S/C17H26N2O3/c1-17(2,11-6-9-14-7-4-3-5-8-14)13-19-16(22)18-12-10-15(20)21/h3-5,7-8H,6,9-13H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyHAGOBDYMMNJOQD-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.81
Rot. Bonds9

About 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid

3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid (PubChem CID 122002181) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
PubChem CID122002181
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
SMILESCC(C)(CCCc1ccccc1)CNC(=O)NCCC(=O)O
InChIInChI=1S/C17H26N2O3/c1-17(2,11-6-9-14-7-4-3-5-8-14)13-19-16(22)18-12-10-15(20)21/h3-5,7-8H,6,9-13H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyHAGOBDYMMNJOQD-UHFFFAOYSA-N
XLogP2.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 119222892
N-(3-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651
(5-chloro-4,4-dimethylpentyl)benzene
CID 66059754
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505637
2,2-dimethyl-5-phenyl-N-propylpentan-1-amine
CID 55107021
3-[[3-(3-phenylpropyl)phenyl]carbamoylamino]propanoic acid
CID 122078849
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid (CID 122002181) is 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid is CC(C)(CCCc1ccccc1)CNC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid?
The InChIKey is HAGOBDYMMNJOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,11-6-9-14-7-4-3-5-8-14)13-19-16(22)18-12-10-15(20)21/h3-5,7-8H,6,9-13H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid?
3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122002181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).