2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid

C13H26N2O3 — CID 65222200

IUPAC2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid
SMILESCCCC(CC)NC(=O)NCC(CCC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-7-10(12(16)17)9-14-13(18)15-11(6-3)8-5-2/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyZLKVXLLHLMMCCW-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.37
Rot. Bonds9

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

2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid (PubChem CID 65222200) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid
PubChem CID65222200
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid
SMILESCCCC(CC)NC(=O)NCC(CCC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-7-10(12(16)17)9-14-13(18)15-11(6-3)8-5-2/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyZLKVXLLHLMMCCW-UHFFFAOYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 65217625
2-[(4-methylpentan-2-ylcarbamoylamino)methyl]pentanoic acid
CID 65223798
2-[[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]pentanoic acid
CID 65223693
2-[(2-aminoethylcarbamoylamino)methyl]pentanoic acid
CID 65223138
1-butyl-3-hexan-3-ylurea
CID 115596662
2-[(2-methylpropanoylamino)methyl]pentanoic acid
CID 65218926
2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 62117292
(2R)-2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010118
2-(hexan-3-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 62117859
2-[(2-methylpentan-3-ylcarbamoylamino)methyl]butanoic acid
CID 65223057
2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid
CID 113308773
2-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]butanoic acid
CID 65221246

Frequently Asked Questions

What is the IUPAC name of 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid (CID 65222200) is 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid is CCCC(CC)NC(=O)NCC(CCC)C(=O)O.
What is the InChIKey of 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is ZLKVXLLHLMMCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-7-10(12(16)17)9-14-13(18)15-11(6-3)8-5-2/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid?
2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 65222200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).