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

C11H19NO4 — CID 53397925

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)
InChIKeyRFHPQLCVYMBPRF-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds5

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

3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (PubChem CID 53397925) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
PubChem CID53397925
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)
InChIKeyRFHPQLCVYMBPRF-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
CID 134694759
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate
CID 11222411

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (CID 53397925) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is C=CCC(CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The InChIKey is RFHPQLCVYMBPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is sourced from PubChem (CID 53397925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).