2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid

C13H23N3O4 — CID 65240416

IUPAC2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid
SMILESCN(C(=O)NCCC(N)=O)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H23N3O4/c1-16(12(20)15-8-5-10(14)17)13(9-11(18)19)6-3-2-4-7-13/h2-9H2,1H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyPHFZFKCQYVLIKK-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.68
Rot. Bonds6

About 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid

2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid (PubChem CID 65240416) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid
PubChem CID65240416
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid
SMILESCN(C(=O)NCCC(N)=O)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H23N3O4/c1-16(12(20)15-8-5-10(14)17)13(9-11(18)19)6-3-2-4-7-13/h2-9H2,1H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyPHFZFKCQYVLIKK-UHFFFAOYSA-N
XLogP0.68
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[cyclopropylmethylcarbamoyl(methyl)amino]cyclohexyl]acetic acid
CID 65241040
2-[1-[tert-butylcarbamoyl(methyl)amino]cyclohexyl]acetic acid
CID 65242776
2-[1-[(1-aminocyclohexanecarbonyl)-methylamino]cyclohexyl]acetic acid
CID 65240691
2-[1-[acetyl(methyl)amino]cyclohexyl]acetic acid
CID 65238588
2-[1-[methyl(propanoyl)amino]cyclohexyl]acetic acid
CID 65242914
2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[1-[[(2R)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid
CID 79005049
2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid
CID 65240598
2-[1-[methyl(piperidin-4-ylcarbamoyl)amino]cyclohexyl]acetic acid
CID 65240806
2-[1-[hexan-3-ylcarbamoyl(methyl)amino]cyclohexyl]acetic acid
CID 65240709
2-[1-[2-aminobutanoyl(methyl)amino]cyclohexyl]acetic acid
CID 65240551
2-[1-[3-methoxypropanoyl(methyl)amino]cyclohexyl]acetic acid
CID 65243348

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid (CID 65240416) is 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid is CN(C(=O)NCCC(N)=O)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid?
The InChIKey is PHFZFKCQYVLIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-16(12(20)15-8-5-10(14)17)13(9-11(18)19)6-3-2-4-7-13/h2-9H2,1H3,(H2,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid?
2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid has a molecular weight of 285.34 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 65240416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).