(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C11H19NO4 — CID 174656308

IUPAC(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-5-7(6-8(13)14)9(12)10(15)16-11(2,3)4/h7,12H,5-6H2,1-4H3,(H,13,14)/b12-9-/t7-/m1/s1
InChIKeyNHKRNMWTJZVXQK-DKDXYKCRSA-N
MW229.28 g/mol
LogP1.85
Rot. Bonds5

About (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 174656308) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID174656308
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-5-7(6-8(13)14)9(12)10(15)16-11(2,3)4/h7,12H,5-6H2,1-4H3,(H,13,14)/b12-9-/t7-/m1/s1
InChIKeyNHKRNMWTJZVXQK-DKDXYKCRSA-N
XLogP1.85
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
CID 174705876
tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate
CID 174645991
tert-butyl 2-imino-4-methylhexanoate
CID 175255771
tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
CID 174711996
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate
CID 174529196
(2S)-2-ethylbutanedioic acid
CID 6997245
tert-butyl (4S)-4-amino-2-iminopentanoate
CID 174504487
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349
tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate
CID 174669295

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 174656308) is (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)CC(=O)O.
What is the InChIKey of (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is NHKRNMWTJZVXQK-DKDXYKCRSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-7(6-8(13)14)9(12)10(15)16-11(2,3)4/h7,12H,5-6H2,1-4H3,(H,13,14)/b12-9-/t7-/m1/s1.
What are the key properties of (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 174656308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).