methyl (4S)-4-amino-5-oxohexanoate

C7H13NO3 — CID 91096561

IUPACmethyl (4S)-4-amino-5-oxohexanoate
SMILESCOC(=O)CC[C@H](N)C(C)=O
InChIInChI=1S/C7H13NO3/c1-5(9)6(8)3-4-7(10)11-2/h6H,3-4,8H2,1-2H3/t6-/m0/s1
InChIKeyXYJAZYZHFKZJOL-LURJTMIESA-N
MW159.18 g/mol
LogP-0.14
Rot. Bonds4

About methyl (4S)-4-amino-5-oxohexanoate

methyl (4S)-4-amino-5-oxohexanoate (PubChem CID 91096561) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl (4S)-4-amino-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (4S)-4-amino-5-oxohexanoate
PubChem CID91096561
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl (4S)-4-amino-5-oxohexanoate
SMILESCOC(=O)CC[C@H](N)C(C)=O
InChIInChI=1S/C7H13NO3/c1-5(9)6(8)3-4-7(10)11-2/h6H,3-4,8H2,1-2H3/t6-/m0/s1
InChIKeyXYJAZYZHFKZJOL-LURJTMIESA-N
XLogP-0.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
amino 4-amino-5-oxohexanoate
CID 87413012
(3R)-3-aminoheptane-2,6-dione
CID 154592232
methyl 4-amino-4-bromobutanoate
CID 175158187
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
methyl (4S)-4-aminohexanoate
CID 130019319
(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
CID 10679200
3-aminoheptane-2,6-dione;propane
CID 155584486
(1-amino-4-methoxy-4-oxobutyl)boronic acid
CID 18509192
heptyl 4-amino-5-oxohexanoate
CID 145221030
dimethyl 4-methylheptanedioate
CID 521222
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-amino-5-oxohexanoate?
The IUPAC name of methyl (4S)-4-amino-5-oxohexanoate (CID 91096561) is methyl (4S)-4-amino-5-oxohexanoate.
What is the SMILES notation for methyl (4S)-4-amino-5-oxohexanoate?
The canonical SMILES for methyl (4S)-4-amino-5-oxohexanoate is COC(=O)CC[C@H](N)C(C)=O.
What is the InChIKey of methyl (4S)-4-amino-5-oxohexanoate?
The InChIKey is XYJAZYZHFKZJOL-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(9)6(8)3-4-7(10)11-2/h6H,3-4,8H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (4S)-4-amino-5-oxohexanoate?
methyl (4S)-4-amino-5-oxohexanoate has a molecular weight of 159.18 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-amino-5-oxohexanoate is sourced from PubChem (CID 91096561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).