iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate

C12H20INO4 — CID 146526976

IUPACiodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCC(C)=C[C@H](NC(=O)OC(C)(C)C)C(=O)OCI
InChIInChI=1S/C12H20INO4/c1-8(2)6-9(10(15)17-7-13)14-11(16)18-12(3,4)5/h6,9H,7H2,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeyMLYJKQRTCMADLR-VIFPVBQESA-N
MW369.20 g/mol
LogP2.78
Rot. Bonds4

About iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate

iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (PubChem CID 146526976) has the molecular formula C12H20INO4 and a molecular weight of 369.20 g/mol. Its IUPAC name is iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.

Molecular Properties

Compound Nameiodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
PubChem CID146526976
Molecular FormulaC12H20INO4
Molecular Weight369.20 g/mol
Exact Mass369.04
IUPAC Nameiodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCC(C)=C[C@H](NC(=O)OC(C)(C)C)C(=O)OCI
InChIInChI=1S/C12H20INO4/c1-8(2)6-9(10(15)17-7-13)14-11(16)18-12(3,4)5/h6,9H,7H2,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeyMLYJKQRTCMADLR-VIFPVBQESA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
CID 24813413
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
tert-butyl N-(2-methylnon-2-en-4-yl)carbamate
CID 138984287
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate
CID 91200645
(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid
CID 144508954
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate
CID 18629483
CID 162513184
CID 162513184
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505

Frequently Asked Questions

What is the IUPAC name of iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The IUPAC name of iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (CID 146526976) is iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.
What is the SMILES notation for iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The canonical SMILES for iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is CC(C)=C[C@H](NC(=O)OC(C)(C)C)C(=O)OCI.
What is the InChIKey of iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The InChIKey is MLYJKQRTCMADLR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20INO4/c1-8(2)6-9(10(15)17-7-13)14-11(16)18-12(3,4)5/h6,9H,7H2,1-5H3,(H,14,16)/t9-/m0/s1.
What are the key properties of iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate has a molecular weight of 369.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is sourced from PubChem (CID 146526976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).