(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid

C10H17NO5 — CID 57090441

IUPAC(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid
SMILESCC(C)(C)OC(=O)C(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(15)8(14)6(11)4-5-7(12)13/h6H,4-5,11H2,1-3H3,(H,12,13)/t6-/m0/s1
InChIKeySYAOUXYNIUNPLL-LURJTMIESA-N
MW231.25 g/mol
LogP0.09
Rot. Bonds5

About (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid

(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid (PubChem CID 57090441) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid
PubChem CID57090441
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid
SMILESCC(C)(C)OC(=O)C(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(15)8(14)6(11)4-5-7(12)13/h6H,4-5,11H2,1-3H3,(H,12,13)/t6-/m0/s1
InChIKeySYAOUXYNIUNPLL-LURJTMIESA-N
XLogP0.09
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid with MolForge

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Related Compounds

(2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride
CID 172690436
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
CID 118228805
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
4-amino-6,6,7-trimethyl-5-oxooctanoic acid
CID 129034412
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
CID 158948664
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
(4S)-4-amino-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 131713273
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid?
The IUPAC name of (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid (CID 57090441) is (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid.
What is the SMILES notation for (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid?
The canonical SMILES for (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid is CC(C)(C)OC(=O)C(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid?
The InChIKey is SYAOUXYNIUNPLL-LURJTMIESA-N. The full InChI is InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)8(14)6(11)4-5-7(12)13/h6H,4-5,11H2,1-3H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid?
(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid is sourced from PubChem (CID 57090441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).