2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid

C16H32N2O3 — CID 107817347

IUPAC2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
SMILESCCCCC(CC)CNC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-5-7-8-13(6-2)10-17-16(21)18-11-14(15(19)20)9-12(3)4/h12-14H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyPXAZBASRXTYHTF-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.25
Rot. Bonds11

About 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid

2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid (PubChem CID 107817347) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
PubChem CID107817347
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
SMILESCCCCC(CC)CNC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-5-7-8-13(6-2)10-17-16(21)18-11-14(15(19)20)9-12(3)4/h12-14H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyPXAZBASRXTYHTF-UHFFFAOYSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
CID 107817398
3-(2-ethylhexylcarbamoylamino)-2-methoxypropanoic acid
CID 106110667
1-(2-ethylhexyl)-3-propan-2-ylurea
CID 78858171
(2R)-2-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 107817439
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
CID 97027505
2-[[2-(2-ethylhexylcarbamoylamino)acetyl]amino]acetic acid
CID 107817392
3-(2-ethylhexylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 107817453
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]pentanoic acid
CID 83143719
3-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 114004348
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 83113400
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
1-(2-ethylhexyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 55739531

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid (CID 107817347) is 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid is CCCCC(CC)CNC(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid?
The InChIKey is PXAZBASRXTYHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-5-7-8-13(6-2)10-17-16(21)18-11-14(15(19)20)9-12(3)4/h12-14H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid?
2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid has a molecular weight of 300.44 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 107817347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).