3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid

C12H22N2O4 — CID 103966705

IUPAC3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C12H22N2O4/c13-9(6-10(16)17)11(18)14-7-12(8-15)4-2-1-3-5-12/h9,15H,1-8,13H2,(H,14,18)(H,16,17)
InChIKeyHCPRRCOYVQMKAS-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.15
Rot. Bonds6

About 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid

3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid (PubChem CID 103966705) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
PubChem CID103966705
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C12H22N2O4/c13-9(6-10(16)17)11(18)14-7-12(8-15)4-2-1-3-5-12/h9,15H,1-8,13H2,(H,14,18)(H,16,17)
InChIKeyHCPRRCOYVQMKAS-UHFFFAOYSA-N
XLogP-0.15
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 90738461
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 115360089
2-amino-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-methoxypentanamide
CID 103966706
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide
CID 107034279
2-acetamido-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 112699726
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylpentanamide
CID 113293910
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dimethylbutanamide
CID 115362678
2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 103966036
[1-(hydroxymethyl)cyclopentyl]methylcarbamic acid
CID 66597374
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
2-(aminomethyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylbutanamide
CID 113293899
(2R)-2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433594

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid (CID 103966705) is 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCC1(CO)CCCCC1.
What is the InChIKey of 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The InChIKey is HCPRRCOYVQMKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c13-9(6-10(16)17)11(18)14-7-12(8-15)4-2-1-3-5-12/h9,15H,1-8,13H2,(H,14,18)(H,16,17).
What are the key properties of 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 103966705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).