(4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid

C8H15NO4 — CID 87295526

IUPAC(4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)N(C)C
InChIInChI=1S/C8H15NO4/c1-9(2)6(8(12)13-3)4-5-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyMLQNKUXRPBCOSL-LURJTMIESA-N
MW189.21 g/mol
LogP-0.05
Rot. Bonds5

About (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid

(4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 87295526) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID87295526
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)N(C)C
InChIInChI=1S/C8H15NO4/c1-9(2)6(8(12)13-3)4-5-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyMLQNKUXRPBCOSL-LURJTMIESA-N
XLogP-0.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(carboxymethyl)-L-glutamic acid
CID 18711581
Dimethyl glutamic acid
CID 12021025
N,N-bis(carboxymethyl)-L-Glutamic acid sodium salt(1:x)
CID 87137604
N,N-Bis(carboxymethyl)glutamic acid
CID 100909
(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
2-(Dimethylamino)pentanedioic acid
CID 237109
(2R)-2-(dimethylamino)pentanedioic acid
CID 92171904
(2R)-5-(tert-butoxy)-2-(dimethylamino)-5-oxopentanoic acid
CID 165800140
(2S)-5-(tert-butoxy)-2-(dimethylamino)-5-oxopentanoic acid
CID 165817315
(4R)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 171689522
DIMBOA trihexose
CID 87186808
(2S)-2-(diethylamino)pentanedioic acid
CID 18642083

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid (CID 87295526) is (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)[C@H](CCC(=O)O)N(C)C.
What is the InChIKey of (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is MLQNKUXRPBCOSL-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO4/c1-9(2)6(8(12)13-3)4-5-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid?
(4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 87295526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).