4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid

C13H22N2O4 — CID 114007519

IUPAC4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCC1CC2CCC1C2
InChIInChI=1S/C13H22N2O4/c16-11(12(17)18)3-4-14-13(19)15-7-10-6-8-1-2-9(10)5-8/h8-11,16H,1-7H2,(H,17,18)(H2,14,15,19)
InChIKeyHHCODGJTQWUKMW-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.56
Rot. Bonds6

About 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid

4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid (PubChem CID 114007519) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid
PubChem CID114007519
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCC1CC2CCC1C2
InChIInChI=1S/C13H22N2O4/c16-11(12(17)18)3-4-14-13(19)15-7-10-6-8-1-2-9(10)5-8/h8-11,16H,1-7H2,(H,17,18)(H2,14,15,19)
InChIKeyHHCODGJTQWUKMW-UHFFFAOYSA-N
XLogP0.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515
3-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)propanoic acid
CID 55231648
2-[(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)methyl]pentanoic acid
CID 65226271
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
CID 107841141
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-hydroxybutyl)urea
CID 111337233
(2S)-5-amino-2-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-5-oxopentanoic acid
CID 63682389
N-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)-2-chloroacetamide
CID 63684817
(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 114007496
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-cyclohexylurea
CID 26974944
(2S)-4-(2-cyclopropylpropylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841065
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid (CID 114007519) is 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)NCC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid?
The InChIKey is HHCODGJTQWUKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-11(12(17)18)3-4-14-13(19)15-7-10-6-8-1-2-9(10)5-8/h8-11,16H,1-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid?
4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 114007519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).