methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C14H25NO4 — CID 10730824

IUPACmethyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=C(C)[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-9(2)10(3)8-11(12(16)18-7)15-13(17)19-14(4,5)6/h10-11H,1,8H2,2-7H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyBPUBMCQRGAAQBK-MNOVXSKESA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 10730824) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID10730824
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=C(C)[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-9(2)10(3)8-11(12(16)18-7)15-13(17)19-14(4,5)6/h10-11H,1,8H2,2-7H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyBPUBMCQRGAAQBK-MNOVXSKESA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate 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

Boc-L-Homoallylglycine Methyl ester
CID 10444455
Dimethyl (2S,4S)-4-allyl-2-tert-butoxycarbonylaminopentanedioate
CID 10925097
(S)-Methyl 2-(tert-butoxycarbonylamino)-3-cyclopropylpropanoate
CID 9834698
methyl (2S,4S)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10612170
methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10684550
methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10708276
methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 166440820
methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 163275856
methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177043290
methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177311097
Methyl 2-acetamido-4,5-dimethylhex-5-enoate
CID 337177
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 15342954

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 10730824) is methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=C(C)[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is BPUBMCQRGAAQBK-MNOVXSKESA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(2)10(3)8-11(12(16)18-7)15-13(17)19-14(4,5)6/h10-11H,1,8H2,2-7H3,(H,15,17)/t10-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 10730824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).