3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid

C11H19NO4 — CID 53444964

IUPAC3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
SMILESC=CCC(N)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-7(12)8(9(13)14)10(15)16-11(2,3)4/h5,7-8H,1,6,12H2,2-4H3,(H,13,14)
InChIKeyOUFPJRSTOSBWGO-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.93
Rot. Bonds5

About 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid

3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid (PubChem CID 53444964) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
PubChem CID53444964
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
SMILESC=CCC(N)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-7(12)8(9(13)14)10(15)16-11(2,3)4/h5,7-8H,1,6,12H2,2-4H3,(H,13,14)
InChIKeyOUFPJRSTOSBWGO-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 57376503
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The IUPAC name of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid (CID 53444964) is 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid.
What is the SMILES notation for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The canonical SMILES for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid is C=CCC(N)C(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The InChIKey is OUFPJRSTOSBWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-7(12)8(9(13)14)10(15)16-11(2,3)4/h5,7-8H,1,6,12H2,2-4H3,(H,13,14).
What are the key properties of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid is sourced from PubChem (CID 53444964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).