2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid

C15H28N2O4 — CID 81084056

IUPAC2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)NC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-10-6-4-7-12(11(10)2)16-15(20)17-13(14(18)19)8-5-9-21-3/h10-13H,4-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyMTRBRODUTAORDD-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.99
Rot. Bonds7

About 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid

2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid (PubChem CID 81084056) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid
PubChem CID81084056
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)NC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-10-6-4-7-12(11(10)2)16-15(20)17-13(14(18)19)8-5-9-21-3/h10-13H,4-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyMTRBRODUTAORDD-UHFFFAOYSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

(2R)-5-amino-2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-oxopentanoic acid
CID 107830518
4-methoxy-2-[(2-methoxycyclopentyl)carbamoylamino]butanoic acid
CID 62472524
(2R)-2-[(2-methylcyclopentyl)carbamoylamino]pentanoic acid
CID 107566972
(2S)-4-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 107827757
4-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 55173209
2-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]-4-methoxybutanoic acid
CID 64915037
2-[(2-ethylcyclohexyl)carbamoylamino]-4-methoxybutanoic acid
CID 62478843
4-[(2,3-dimethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 80540743
6-[(2,3-dimethylcyclopentyl)carbamoylamino]-2-methylheptanoic acid
CID 65289434
2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
2-(cyclohexylcarbamoylamino)-4-methoxybutanoic acid
CID 62478798
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81082451

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid (CID 81084056) is 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid is COCCCC(NC(=O)NC1CCCC(C)C1C)C(=O)O.
What is the InChIKey of 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid?
The InChIKey is MTRBRODUTAORDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-10-6-4-7-12(11(10)2)16-15(20)17-13(14(18)19)8-5-9-21-3/h10-13H,4-9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid?
2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-methoxypentanoic acid is sourced from PubChem (CID 81084056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).