2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid

C12H22N2O4 — CID 114240096

IUPAC2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1CCCCCCN1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(15)10(12(17)18)14-11(16)9-6-4-2-3-5-7-13-9/h8-10,13,15H,2-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyMZVMWYKFVBXGDX-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.14
Rot. Bonds4

About 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid

2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid (PubChem CID 114240096) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid
PubChem CID114240096
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1CCCCCCN1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(15)10(12(17)18)14-11(16)9-6-4-2-3-5-7-13-9/h8-10,13,15H,2-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyMZVMWYKFVBXGDX-UHFFFAOYSA-N
XLogP-0.14
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 104965322
(2R)-N-(3-hydroxybutan-2-yl)piperidine-2-carboxamide
CID 130934408
3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
CID 18223703
N-[(1S)-1-cyclopentylethyl]azepane-2-carboxamide
CID 81390656
(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoic acid
CID 145457476
(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid
CID 145457438
(2R)-N-[(1R)-1-cyclopentylethyl]piperidine-2-carboxamide
CID 104914395
(2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 175911155
(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457597
(2R)-N-(1-amino-3-methyl-1-oxobutan-2-yl)piperidine-2-carboxamide
CID 106344923
2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetic acid
CID 145457589
N-[(1R)-1-hydroxyethyl]pyrrolidine-2-carboxamide
CID 175256598

Frequently Asked Questions

What is the IUPAC name of 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid (CID 114240096) is 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid is CC(O)C(NC(=O)C1CCCCCCN1)C(=O)O.
What is the InChIKey of 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid?
The InChIKey is MZVMWYKFVBXGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(15)10(12(17)18)14-11(16)9-6-4-2-3-5-7-13-9/h8-10,13,15H,2-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid?
2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 114240096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).