(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid

C13H23NO4 — CID 150594411

IUPAC(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-7-13(5,6)8-9(10(15)16)14-11(17)18-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyIQOAAHOTKXTXND-VIFPVBQESA-N
MW257.33 g/mol
LogP2.57
Rot. Bonds5

About (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid

(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (PubChem CID 150594411) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.

Molecular Properties

Compound Name(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
PubChem CID150594411
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-7-13(5,6)8-9(10(15)16)14-11(17)18-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyIQOAAHOTKXTXND-VIFPVBQESA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 2734487
2-{[(Tert-butoxy)carbonyl]amino}pent-4-enoic acid
CID 5166119
(2S)-2-(((tert-butoxy)carbonyl)amino)hex-5-enoic acid
CID 20765220
(2R)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 638723
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-methylpent-4-enoic acid
CID 2755921
2-(((Tert-butoxy)carbonyl)amino)-4,4-dimethylpentanoic acid
CID 4712496
(2R)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-hexenoic acid
CID 11075189
Boc-L-Homoallylglycine Methyl ester
CID 10444455
methyl (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10492344
(2S)-2-(Boc-amino)-6-heptenoic acid
CID 11172571
(S)-2-((((2,2-Dimethylhex-5-en-1-yl)oxy)carbonyl)amino)-3,3-dimethylbutanoic acid
CID 45379499
3-Methyl-N-{[(pent-4-en-1-yl)oxy]carbonyl}-L-valine
CID 45379928

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The IUPAC name of (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (CID 150594411) is (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.
What is the SMILES notation for (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The canonical SMILES for (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is C=CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The InChIKey is IQOAAHOTKXTXND-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-13(5,6)8-9(10(15)16)14-11(17)18-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is sourced from PubChem (CID 150594411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).