5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane

C12H29NO3 — CID 161485798

IUPAC5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane
SMILESC.C.CCC(C)CNC(O)CCCC(=O)O
InChIInChI=1S/C10H21NO3.2CH4/c1-3-8(2)7-11-9(12)5-4-6-10(13)14;;/h8-9,11-12H,3-7H2,1-2H3,(H,13,14);2*1H4
InChIKeyWEYNQOBSHRYDHA-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.47
Rot. Bonds8

About 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane

5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane (PubChem CID 161485798) has the molecular formula C12H29NO3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane.

Molecular Properties

Compound Name5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane
PubChem CID161485798
Molecular FormulaC12H29NO3
Molecular Weight235.37 g/mol
Exact Mass235.21
IUPAC Name5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane
SMILESC.C.CCC(C)CNC(O)CCCC(=O)O
InChIInChI=1S/C10H21NO3.2CH4/c1-3-8(2)7-11-9(12)5-4-6-10(13)14;;/h8-9,11-12H,3-7H2,1-2H3,(H,13,14);2*1H4
InChIKeyWEYNQOBSHRYDHA-UHFFFAOYSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(18R)-18-methylicosanoic acid
CID 71587706
5-(3-methylpentanoylamino)hexanoic acid
CID 114873856
6-(1-hydroxydecylamino)hexanoic acid
CID 57248490
6-(1-hydroxyoctylamino)hexanoic acid
CID 57164493
(5R)-5-hydroxyheptanoic acid
CID 14029725
5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
CID 82848355
bis(hexanedioic acid);propane-1,1-diol
CID 157289592
4-(2-methylbutylamino)-5-phenylpentanoic acid
CID 122045900
ethane-1,1-diol;hexanedioic acid
CID 160553867
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane?
The IUPAC name of 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane (CID 161485798) is 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane.
What is the SMILES notation for 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane?
The canonical SMILES for 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane is C.C.CCC(C)CNC(O)CCCC(=O)O.
What is the InChIKey of 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane?
The InChIKey is WEYNQOBSHRYDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3.2CH4/c1-3-8(2)7-11-9(12)5-4-6-10(13)14;;/h8-9,11-12H,3-7H2,1-2H3,(H,13,14);2*1H4.
What are the key properties of 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane?
5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane has a molecular weight of 235.37 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane is sourced from PubChem (CID 161485798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).