ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride

C10H20ClNO3 — CID 11550442

IUPACethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride
SMILESCCOC(=O)CC(=O)[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C10H19NO3.ClH/c1-4-14-10(13)6-9(12)8(11)5-7(2)3;/h7-8H,4-6,11H2,1-3H3;1H/t8-;/m0./s1
InChIKeyXLTLLKWVBZSQMW-QRPNPIFTSA-N
MW237.73 g/mol
LogP1.30
Rot. Bonds6

About ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride

ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride (PubChem CID 11550442) has the molecular formula C10H20ClNO3 and a molecular weight of 237.73 g/mol. Its IUPAC name is ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride
PubChem CID11550442
Molecular FormulaC10H20ClNO3
Molecular Weight237.73 g/mol
Exact Mass237.11
IUPAC Nameethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride
SMILESCCOC(=O)CC(=O)[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C10H19NO3.ClH/c1-4-14-10(13)6-9(12)8(11)5-7(2)3;/h7-8H,4-6,11H2,1-3H3;1H/t8-;/m0./s1
InChIKeyXLTLLKWVBZSQMW-QRPNPIFTSA-N
XLogP1.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride?
The IUPAC name of ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride (CID 11550442) is ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride.
What is the SMILES notation for ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride?
The canonical SMILES for ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride is CCOC(=O)CC(=O)[C@@H](N)CC(C)C.Cl.
What is the InChIKey of ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride?
The InChIKey is XLTLLKWVBZSQMW-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H19NO3.ClH/c1-4-14-10(13)6-9(12)8(11)5-7(2)3;/h7-8H,4-6,11H2,1-3H3;1H/t8-;/m0./s1.
What are the key properties of ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride?
ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride has a molecular weight of 237.73 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride is sourced from PubChem (CID 11550442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).