4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid

C12H22N2O4 — CID 81101967

IUPAC4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOCC(N)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-18-7-10(13)11(15)14-6-8-2-4-9(5-3-8)12(16)17/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyVFXILGYWZRNDEK-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.03
Rot. Bonds6

About 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 81101967) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID81101967
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOCC(N)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-18-7-10(13)11(15)14-6-8-2-4-9(5-3-8)12(16)17/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyVFXILGYWZRNDEK-UHFFFAOYSA-N
XLogP-0.03
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 ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-N-[(4-methylcyclohexyl)methyl]propanamide;hydrochloride
CID 120987252
2-amino-N-(cyclobutylmethyl)-3-methoxypropanamide
CID 81080963
4-[(3-methoxypropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79526283
4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 80545198
4-[(3-methoxyprop-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 142509197
2-amino-N-[(1-benzoylpiperidin-4-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120990471
2-amino-3-methoxy-N-[[3-(trifluoromethyl)cyclohexyl]methyl]propanamide;hydrochloride
CID 120992063
(2S)-2-amino-N-(cyclopropylmethyl)-3-hydroxypropanamide
CID 70262272
2-amino-N-[(4-hydroxycyclohexyl)methyl]-5-methoxypentanamide
CID 106135403
2-amino-N-[[2-(methanesulfonamido)cyclopentyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120992412
2-amino-N-[[2-(methanesulfonamido)cyclopentyl]methyl]-3-methoxypropanamide
CID 120992413
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3-methoxypropanamide
CID 81100896

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 81101967) is 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid is COCC(N)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VFXILGYWZRNDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-18-7-10(13)11(15)14-6-8-2-4-9(5-3-8)12(16)17/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81101967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).