3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid

C16H30N2O3 — CID 107400095

IUPAC3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid
SMILESCCN(CC1CCC1)C(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C16H30N2O3/c1-4-18(11-13-6-5-7-13)16(21)17-10-14(8-12(2)3)9-15(19)20/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyZPDJVPWMMRWJBK-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.95
Rot. Bonds9

About 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid

3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 107400095) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid
PubChem CID107400095
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid
SMILESCCN(CC1CCC1)C(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C16H30N2O3/c1-4-18(11-13-6-5-7-13)16(21)17-10-14(8-12(2)3)9-15(19)20/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyZPDJVPWMMRWJBK-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]butanoic acid
CID 107400099
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069707
5-[cyclobutylmethyl(ethyl)amino]-3-methyl-5-oxopentanoic acid
CID 107397516
(3S)-5-methyl-3-[[(2-methylcyclopentanecarbonyl)amino]methyl]hexanoic acid
CID 107175625
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069071
(3S)-3-[[(2-aminocyclopentanecarbonyl)amino]methyl]-5-methylhexanoic acid
CID 65495163
(3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid
CID 81324785
5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid
CID 104855778
3-[[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069382
4-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 107400130
(2R)-2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107567865
3-(cyclooctylmethyl)-1-(cyclopropylmethyl)-1-ethylurea
CID 86940440

Frequently Asked Questions

What is the IUPAC name of 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid (CID 107400095) is 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid is CCN(CC1CCC1)C(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is ZPDJVPWMMRWJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-18(11-13-6-5-7-13)16(21)17-10-14(8-12(2)3)9-15(19)20/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid?
3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 107400095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).