3-(2-ethylhexylcarbamoylamino)pentanoic acid

C14H28N2O3 — CID 114004348

IUPAC3-(2-ethylhexylcarbamoylamino)pentanoic acid
SMILESCCCCC(CC)CNC(=O)NC(CC)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-7-8-11(5-2)10-15-14(19)16-12(6-3)9-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOEWLOLKLTJIXGI-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.76
Rot. Bonds10

About 3-(2-ethylhexylcarbamoylamino)pentanoic acid

3-(2-ethylhexylcarbamoylamino)pentanoic acid (PubChem CID 114004348) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(2-ethylhexylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-(2-ethylhexylcarbamoylamino)pentanoic acid
PubChem CID114004348
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-(2-ethylhexylcarbamoylamino)pentanoic acid
SMILESCCCCC(CC)CNC(=O)NC(CC)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-7-8-11(5-2)10-15-14(19)16-12(6-3)9-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOEWLOLKLTJIXGI-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
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-[(2R)-2-ethylhexyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94870934
1-(2-ethylhexyl)-3-propan-2-ylurea
CID 78858171
(2R)-2-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 107817439
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
CID 107817398
2-[[2-(2-ethylhexylcarbamoylamino)acetyl]amino]acetic acid
CID 107817392
(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 107817476
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
CID 97027505
5-(2-ethylhexylamino)-5-oxopentanoic acid
CID 4181990
3-(2-ethylhexylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 107817453
3-(2-ethylhexylcarbamoylamino)-2-methoxypropanoic acid
CID 106110667
2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 107817347

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-(2-ethylhexylcarbamoylamino)pentanoic acid (CID 114004348) is 3-(2-ethylhexylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-(2-ethylhexylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-(2-ethylhexylcarbamoylamino)pentanoic acid is CCCCC(CC)CNC(=O)NC(CC)CC(=O)O.
What is the InChIKey of 3-(2-ethylhexylcarbamoylamino)pentanoic acid?
The InChIKey is OEWLOLKLTJIXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-7-8-11(5-2)10-15-14(19)16-12(6-3)9-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(2-ethylhexylcarbamoylamino)pentanoic acid?
3-(2-ethylhexylcarbamoylamino)pentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 114004348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).