methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate

C19H34FNO5 — CID 143896158

IUPACmethyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
SMILESC=C(OC)[C@@H](CCCCCCF)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C19H34FNO5/c1-14(24-5)15(11-9-7-8-10-12-20)13-16(17(22)25-6)21-18(23)26-19(2,3)4/h15-16H,1,7-13H2,2-6H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyKELNKKYLEMEKCY-HOTGVXAUSA-N
MW375.48 g/mol
LogP4.14
Rot. Bonds12

About methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate

methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate (PubChem CID 143896158) has the molecular formula C19H34FNO5 and a molecular weight of 375.48 g/mol. Its IUPAC name is methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
PubChem CID143896158
Molecular FormulaC19H34FNO5
Molecular Weight375.48 g/mol
Exact Mass375.24
IUPAC Namemethyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
SMILESC=C(OC)[C@@H](CCCCCCF)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C19H34FNO5/c1-14(24-5)15(11-9-7-8-10-12-20)13-16(17(22)25-6)21-18(23)26-19(2,3)4/h15-16H,1,7-13H2,2-6H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyKELNKKYLEMEKCY-HOTGVXAUSA-N
XLogP4.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185184
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 87349721
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate?
The IUPAC name of methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate (CID 143896158) is methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate.
What is the SMILES notation for methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate?
The canonical SMILES for methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate is C=C(OC)[C@@H](CCCCCCF)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate?
The InChIKey is KELNKKYLEMEKCY-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H34FNO5/c1-14(24-5)15(11-9-7-8-10-12-20)13-16(17(22)25-6)21-18(23)26-19(2,3)4/h15-16H,1,7-13H2,2-6H3,(H,21,23)/t15-,16-/m0/s1.
What are the key properties of methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate?
methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate has a molecular weight of 375.48 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate is sourced from PubChem (CID 143896158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).