butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C16H29NO4 — CID 121322349

IUPACbutyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCC
InChIInChI=1S/C16H29NO4/c1-8-10-11-20-13(18)12(16(6,7)9-2)17-14(19)21-15(3,4)5/h9,12H,2,8,10-11H2,1,3-7H3,(H,17,19)/t12-/m1/s1
InChIKeyCMZHZCGKWDDSHB-GFCCVEGCSA-N
MW299.41 g/mol
LogP3.44
Rot. Bonds7

About butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 121322349) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Namebutyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID121322349
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namebutyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCC
InChIInChI=1S/C16H29NO4/c1-8-10-11-20-13(18)12(16(6,7)9-2)17-14(19)21-15(3,4)5/h9,12H,2,8,10-11H2,1,3-7H3,(H,17,19)/t12-/m1/s1
InChIKeyCMZHZCGKWDDSHB-GFCCVEGCSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 121322349) is butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=CC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is CMZHZCGKWDDSHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H29NO4/c1-8-10-11-20-13(18)12(16(6,7)9-2)17-14(19)21-15(3,4)5/h9,12H,2,8,10-11H2,1,3-7H3,(H,17,19)/t12-/m1/s1.
What are the key properties of butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 299.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 121322349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).