2-oxopropyl (2S)-6-amino-2-methylhexanoate

C10H19NO3 — CID 59070671

IUPAC2-oxopropyl (2S)-6-amino-2-methylhexanoate
SMILESCC(=O)COC(=O)[C@@H](C)CCCCN
InChIInChI=1S/C10H19NO3/c1-8(5-3-4-6-11)10(13)14-7-9(2)12/h8H,3-7,11H2,1-2H3/t8-/m0/s1
InChIKeyHKFGEJSJVUREAT-QMMMGPOBSA-N
MW201.27 g/mol
LogP0.88
Rot. Bonds7

About 2-oxopropyl (2S)-6-amino-2-methylhexanoate

2-oxopropyl (2S)-6-amino-2-methylhexanoate (PubChem CID 59070671) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-oxopropyl (2S)-6-amino-2-methylhexanoate.

Molecular Properties

Compound Name2-oxopropyl (2S)-6-amino-2-methylhexanoate
PubChem CID59070671
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2-oxopropyl (2S)-6-amino-2-methylhexanoate
SMILESCC(=O)COC(=O)[C@@H](C)CCCCN
InChIInChI=1S/C10H19NO3/c1-8(5-3-4-6-11)10(13)14-7-9(2)12/h8H,3-7,11H2,1-2H3/t8-/m0/s1
InChIKeyHKFGEJSJVUREAT-QMMMGPOBSA-N
XLogP0.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.88
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

Ethyl 3-(aminomethyl)hexanoate
CID 53629152
Isopropyl 3-(aminomethyl)hexanoate
CID 145079100
Methyl 6-amino-4-methylhexanoate
CID 13633395
2-Methylpropyl 6-aminohexanoate
CID 13743414
Ethyl 2-(aminomethyl)hexanoate
CID 55250485
2-(2-Ethoxy-2-oxoethyl)pentylazanium
CID 57743053
Ethyl 6-amino-2-methylhexanoate
CID 58074500
Methyl 6-amino-2-methanidylhexanoate;vanadium
CID 59493727
Methyl 6-amino-2-methylhexanoate
CID 59493728
(3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate
CID 59776979
2-Ethylhexyl 6-aminohexanoate
CID 61302097
Ethyl 6-amino-2,2-dimethylhexanoate
CID 86600450

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (2S)-6-amino-2-methylhexanoate?
The IUPAC name of 2-oxopropyl (2S)-6-amino-2-methylhexanoate (CID 59070671) is 2-oxopropyl (2S)-6-amino-2-methylhexanoate.
What is the SMILES notation for 2-oxopropyl (2S)-6-amino-2-methylhexanoate?
The canonical SMILES for 2-oxopropyl (2S)-6-amino-2-methylhexanoate is CC(=O)COC(=O)[C@@H](C)CCCCN.
What is the InChIKey of 2-oxopropyl (2S)-6-amino-2-methylhexanoate?
The InChIKey is HKFGEJSJVUREAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(5-3-4-6-11)10(13)14-7-9(2)12/h8H,3-7,11H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-oxopropyl (2S)-6-amino-2-methylhexanoate?
2-oxopropyl (2S)-6-amino-2-methylhexanoate has a molecular weight of 201.27 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2S)-6-amino-2-methylhexanoate is sourced from PubChem (CID 59070671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).