2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid

C15H28N2O4 — CID 65226521

IUPAC2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NCCOC1CCCCC1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-11(2)13(14(18)19)10-17-15(20)16-8-9-21-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeySUWLZYUKCKDYKU-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.99
Rot. Bonds8

About 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid

2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid (PubChem CID 65226521) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid
PubChem CID65226521
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NCCOC1CCCCC1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-11(2)13(14(18)19)10-17-15(20)16-8-9-21-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeySUWLZYUKCKDYKU-UHFFFAOYSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylbutanoic acid
CID 63834422
1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111428431
(2R)-2-(2-cyclohexyloxyethylcarbamoylamino)propanoic acid
CID 78952396
4-(2-cyclopentyloxyethylcarbamoylamino)-2-methylbutanoic acid
CID 80540968
2-[(2-cyclopentyloxyethylcarbamoylamino)methyl]pentanoic acid
CID 65226423
(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 63834591
1-(2-cyclohexyloxyethyl)-3-methylurea
CID 115588478
(2R)-2-amino-N-(2-cycloheptyloxyethyl)propanamide;hydrochloride
CID 119325372
2-(2-cyclohexyloxyethylcarbamoylamino)-3-methoxypropanoic acid
CID 81081378
1-(2-cyclohexyloxyethyl)-3-(2,2,2-trifluoroethyl)urea
CID 113225931
2-amino-N-(2-cyclopentyloxyethyl)-3-methylbutanamide
CID 63828819
2-[[2-(2-cyclohexyloxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 63832822

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid (CID 65226521) is 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)NCCOC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid?
The InChIKey is SUWLZYUKCKDYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-11(2)13(14(18)19)10-17-15(20)16-8-9-21-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid?
2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65226521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).