(2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid

C15H26N2O4 — CID 107839771

IUPAC(2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C15H26N2O4/c18-12(13(19)20)4-9-16-14(21)17-10-7-15(8-11-17)5-2-1-3-6-15/h12,18H,1-11H2,(H,16,21)(H,19,20)/t12-/m0/s1
InChIKeyBZBBITDGIZLZKE-LBPRGKRZSA-N
MW298.38 g/mol
LogP1.58
Rot. Bonds4

About (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid

(2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid (PubChem CID 107839771) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid
PubChem CID107839771
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C15H26N2O4/c18-12(13(19)20)4-9-16-14(21)17-10-7-15(8-11-17)5-2-1-3-6-15/h12,18H,1-11H2,(H,16,21)(H,19,20)/t12-/m0/s1
InChIKeyBZBBITDGIZLZKE-LBPRGKRZSA-N
XLogP1.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-(morpholine-4-carbonylamino)butanoic acid
CID 104934111
(2S)-2-hydroxy-4-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 107838122
(2S)-2-hydroxy-4-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107835108
2-hydroxy-4-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841501
(2S)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107838542
(2S)-4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 107839891
(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007751
2-hydroxy-4-[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841554
(2S)-4-[(1-aminocyclohexanecarbonyl)amino]-2-hydroxybutanoic acid
CID 114006870
4-[(1-aminocyclohexanecarbonyl)amino]-2-hydroxybutanoic acid
CID 107836020
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838571
1-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446802

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid (CID 107839771) is (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid is O=C(O)[C@@H](O)CCNC(=O)N1CCC2(CCCCC2)CC1.
What is the InChIKey of (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid?
The InChIKey is BZBBITDGIZLZKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N2O4/c18-12(13(19)20)4-9-16-14(21)17-10-7-15(8-11-17)5-2-1-3-6-15/h12,18H,1-11H2,(H,16,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid?
(2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107839771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).