2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid

C14H28N2O3 — CID 113308773

IUPAC2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid
SMILESCCCC(CC)NC(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-9-11(6-2)16-13(19)15-10-14(7-3,8-4)12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyXEUWXPORAZCWCQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.76
Rot. Bonds9

About 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid

2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid (PubChem CID 113308773) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid
PubChem CID113308773
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid
SMILESCCCC(CC)NC(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-9-11(6-2)16-13(19)15-10-14(7-3,8-4)12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyXEUWXPORAZCWCQ-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-hexan-3-ylurea
CID 115596662
2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65222200
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 83112363
2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 62117292
2-(hexan-3-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 62117859
(2R)-2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010118
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
5-(hexan-3-ylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933762
(2S)-2-amino-N-hexan-3-ylpentanamide
CID 107569552
ethane;1-ethyl-3-heptan-4-ylurea;2-methylpropane
CID 178008205
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301
2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid
CID 115430890

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid (CID 113308773) is 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid is CCCC(CC)NC(=O)NCC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid?
The InChIKey is XEUWXPORAZCWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-9-11(6-2)16-13(19)15-10-14(7-3,8-4)12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid?
2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 113308773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).