methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

C14H25NO4 — CID 10355838

IUPACmethyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCOC(=O)[C@H](C)/C=C(\C)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-9(8-10(2)12(16)18-7)11(3)15-13(17)19-14(4,5)6/h8,10-11H,1-7H3,(H,15,17)/b9-8+/t10-,11+/m1/s1
InChIKeyABPNEUXKPOBPSC-OJLMFNQTSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds4

About methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (PubChem CID 10355838) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
PubChem CID10355838
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCOC(=O)[C@H](C)/C=C(\C)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-9(8-10(2)12(16)18-7)11(3)15-13(17)19-14(4,5)6/h8,10-11H,1-7H3,(H,15,17)/b9-8+/t10-,11+/m1/s1
InChIKeyABPNEUXKPOBPSC-OJLMFNQTSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Related Compounds

methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate
CID 5461791
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
CID 86674523
methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 87730682
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-(4-methoxy-3-oxopentan-2-yl)carbamate
CID 164707019
4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid
CID 87772629
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The IUPAC name of methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (CID 10355838) is methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.
What is the SMILES notation for methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The canonical SMILES for methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is COC(=O)[C@H](C)/C=C(\C)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The InChIKey is ABPNEUXKPOBPSC-OJLMFNQTSA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(8-10(2)12(16)18-7)11(3)15-13(17)19-14(4,5)6/h8,10-11H,1-7H3,(H,15,17)/b9-8+/t10-,11+/m1/s1.
What are the key properties of methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is sourced from PubChem (CID 10355838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).