5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid

C15H31N3O3 — CID 82846283

IUPAC5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C15H31N3O3/c1-11(2)18(12(3)4)10-9-16-15(21)17-13(5)7-6-8-14(19)20/h11-13H,6-10H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyWNJOKEFEMKSQID-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.05
Rot. Bonds10

About 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid

5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid (PubChem CID 82846283) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
PubChem CID82846283
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Name5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C15H31N3O3/c1-11(2)18(12(3)4)10-9-16-15(21)17-13(5)7-6-8-14(19)20/h11-13H,6-10H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyWNJOKEFEMKSQID-UHFFFAOYSA-N
XLogP2.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-sulfamoylpropylcarbamoylamino)hexanoic acid
CID 82848425
4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid
CID 28745891
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
5-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 82846572
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 107565891
2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 61180979
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
6-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanoic acid
CID 82937405

Frequently Asked Questions

What is the IUPAC name of 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid?
The IUPAC name of 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid (CID 82846283) is 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid?
The InChIKey is WNJOKEFEMKSQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-11(2)18(12(3)4)10-9-16-15(21)17-13(5)7-6-8-14(19)20/h11-13H,6-10H2,1-5H3,(H,19,20)(H2,16,17,21).
What are the key properties of 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid?
5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid has a molecular weight of 301.43 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 82846283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).