butyl (2S)-2,6-diaminohexanoate

C10H22N2O2 — CID 7276852

IUPACbutyl (2S)-2,6-diaminohexanoate
SMILESCCCCOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C10H22N2O2/c1-2-3-8-14-10(13)9(12)6-4-5-7-11/h9H,2-8,11-12H2,1H3/t9-/m0/s1
InChIKeyMFSFRBQXAOAROL-VIFPVBQESA-N
MW202.30 g/mol
LogP0.79
Rot. Bonds8

About butyl (2S)-2,6-diaminohexanoate

butyl (2S)-2,6-diaminohexanoate (PubChem CID 7276852) has the molecular formula C10H22N2O2 and a molecular weight of 202.30 g/mol. Its IUPAC name is butyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Namebutyl (2S)-2,6-diaminohexanoate
PubChem CID7276852
Molecular FormulaC10H22N2O2
Molecular Weight202.30 g/mol
Exact Mass202.17
IUPAC Namebutyl (2S)-2,6-diaminohexanoate
SMILESCCCCOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C10H22N2O2/c1-2-3-8-14-10(13)9(12)6-4-5-7-11/h9H,2-8,11-12H2,1H3/t9-/m0/s1
InChIKeyMFSFRBQXAOAROL-VIFPVBQESA-N
XLogP0.79
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl L-lysinate dihydrochloride
CID 117778
L-Norvaline, ethyl ester, hydrochloride (1:1)
CID 12631224
O-Methyl-L-norleucine
CID 7018840
Methyl Aminolaurate
CID 11579518
Methyl 2-Aminodecanoate
CID 14482566
Ethyl 6-aminohexanoate
CID 406972
Methyl 2,6-diaminohexanoate
CID 102467
Methyl 2-aminohexanoate
CID 559296
Ethyl L-lysinate dihydrochloride
CID 107468
Ethyl 6-aminohexanoate hydrochloride
CID 458476
methyl (2S)-2-aminohexanoate hydrochloride
CID 14039065
epsilon-Aminocaproic acid hexyl ester
CID 3081943

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2,6-diaminohexanoate?
The IUPAC name of butyl (2S)-2,6-diaminohexanoate (CID 7276852) is butyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for butyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for butyl (2S)-2,6-diaminohexanoate is CCCCOC(=O)[C@@H](N)CCCCN.
What is the InChIKey of butyl (2S)-2,6-diaminohexanoate?
The InChIKey is MFSFRBQXAOAROL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H22N2O2/c1-2-3-8-14-10(13)9(12)6-4-5-7-11/h9H,2-8,11-12H2,1H3/t9-/m0/s1.
What are the key properties of butyl (2S)-2,6-diaminohexanoate?
butyl (2S)-2,6-diaminohexanoate has a molecular weight of 202.30 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 7276852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).