methyl 2-amino-4-heptoxybutanoate

C12H25NO3 — CID 63039834

IUPACmethyl 2-amino-4-heptoxybutanoate
SMILESCCCCCCCOCCC(N)C(=O)OC
InChIInChI=1S/C12H25NO3/c1-3-4-5-6-7-9-16-10-8-11(13)12(14)15-2/h11H,3-10,13H2,1-2H3
InChIKeyDTWXGKFHXQYRAV-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.86
Rot. Bonds10

About methyl 2-amino-4-heptoxybutanoate

methyl 2-amino-4-heptoxybutanoate (PubChem CID 63039834) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 2-amino-4-heptoxybutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-heptoxybutanoate
PubChem CID63039834
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 2-amino-4-heptoxybutanoate
SMILESCCCCCCCOCCC(N)C(=O)OC
InChIInChI=1S/C12H25NO3/c1-3-4-5-6-7-9-16-10-8-11(13)12(14)15-2/h11H,3-10,13H2,1-2H3
InChIKeyDTWXGKFHXQYRAV-UHFFFAOYSA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
methyl (2S)-2-aminohexanoate
CID 7018840
ethyl 2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 104563527
hexyl 2-amino-4-methoxybutanoate
CID 62478651
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016
methyl 2-aminopentanoate
CID 533890
methyl (2S)-2,6-diamino-7-oxoicosanoate
CID 163979090
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-heptoxybutanoate?
The IUPAC name of methyl 2-amino-4-heptoxybutanoate (CID 63039834) is methyl 2-amino-4-heptoxybutanoate.
What is the SMILES notation for methyl 2-amino-4-heptoxybutanoate?
The canonical SMILES for methyl 2-amino-4-heptoxybutanoate is CCCCCCCOCCC(N)C(=O)OC.
What is the InChIKey of methyl 2-amino-4-heptoxybutanoate?
The InChIKey is DTWXGKFHXQYRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-3-4-5-6-7-9-16-10-8-11(13)12(14)15-2/h11H,3-10,13H2,1-2H3.
What are the key properties of methyl 2-amino-4-heptoxybutanoate?
methyl 2-amino-4-heptoxybutanoate has a molecular weight of 231.34 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-heptoxybutanoate is sourced from PubChem (CID 63039834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).