2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid

C12H22N2O4 — CID 55076337

IUPAC2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-18-7-6-10(12(16)17)14-11(15)8-2-4-9(13)5-3-8/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyOOPGXJFOLIDQIB-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.11
Rot. Bonds6

About 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid

2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid (PubChem CID 55076337) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
PubChem CID55076337
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-18-7-6-10(12(16)17)14-11(15)8-2-4-9(13)5-3-8/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyOOPGXJFOLIDQIB-UHFFFAOYSA-N
XLogP0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 62478946
4-methoxy-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120703250
2-[(2-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 64824444
2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 114226173
2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid
CID 81078641
4-methoxy-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81139656
2-[(2-cyclopropylcyclopropanecarbonyl)amino]-4-methoxybutanoic acid
CID 120702696
2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
CID 81077203
(2S)-2-(cyclopropanecarbonylamino)-5-ethoxy-5-oxopentanoic acid
CID 107039185
2-[(1-butylsulfonylpiperidine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 120702923

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid (CID 55076337) is 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)C1CCC(N)CC1)C(=O)O.
What is the InChIKey of 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is OOPGXJFOLIDQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-18-7-6-10(12(16)17)14-11(15)8-2-4-9(13)5-3-8/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid?
2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 55076337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).