(E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid

C11H19NO4 — CID 24820687

IUPAC(E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid
SMILESCC(C)(C)OC(=O)/C=C/C[C@H](N)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)6-4-5-8(12)7-9(13)14/h4,6,8H,5,7,12H2,1-3H3,(H,13,14)/b6-4+/t8-/m0/s1
InChIKeyYYFVXGPIMLGAEQ-JQTRYQTASA-N
MW229.28 g/mol
LogP1.08
Rot. Bonds5

About (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid

(E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid (PubChem CID 24820687) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid
PubChem CID24820687
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid
SMILESCC(C)(C)OC(=O)/C=C/C[C@H](N)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)6-4-5-8(12)7-9(13)14/h4,6,8H,5,7,12H2,1-3H3,(H,13,14)/b6-4+/t8-/m0/s1
InChIKeyYYFVXGPIMLGAEQ-JQTRYQTASA-N
XLogP1.08
TPSA89.62 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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid with MolForge

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Related Compounds

tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
tert-butyl 4-iodobut-2-enoate
CID 86037302
tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate
CID 10704444
3-aminohex-5-enoic acid
CID 22142027
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate
CID 138453468
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
tert-butyl (E)-5,5-difluorohex-2-enoate
CID 89148535
tert-butyl 6-hydroxyhept-2-enoate
CID 123534206

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid?
The IUPAC name of (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid (CID 24820687) is (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid.
What is the SMILES notation for (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid?
The canonical SMILES for (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid is CC(C)(C)OC(=O)/C=C/C[C@H](N)CC(=O)O.
What is the InChIKey of (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid?
The InChIKey is YYFVXGPIMLGAEQ-JQTRYQTASA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)6-4-5-8(12)7-9(13)14/h4,6,8H,5,7,12H2,1-3H3,(H,13,14)/b6-4+/t8-/m0/s1.
What are the key properties of (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid?
(E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid is sourced from PubChem (CID 24820687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).