ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate

C16H31FN2O2S — CID 174177968

IUPACethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate
SMILESCCCC(CN/C(=N/C)SC(C)[C@H](C)C(C)F)C(=O)OCC
InChIInChI=1S/C16H31FN2O2S/c1-7-9-14(15(20)21-8-2)10-19-16(18-6)22-13(5)11(3)12(4)17/h11-14H,7-10H2,1-6H3,(H,18,19)/t11-,12?,13?,14?/m1/s1
InChIKeyTYVKXSZTOIPSHC-NTXGFPLRSA-N
MW334.50 g/mol
LogP3.66
Rot. Bonds9

About ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate

ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate (PubChem CID 174177968) has the molecular formula C16H31FN2O2S and a molecular weight of 334.50 g/mol. Its IUPAC name is ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate
PubChem CID174177968
Molecular FormulaC16H31FN2O2S
Molecular Weight334.50 g/mol
Exact Mass334.21
IUPAC Nameethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate
SMILESCCCC(CN/C(=N/C)SC(C)[C@H](C)C(C)F)C(=O)OCC
InChIInChI=1S/C16H31FN2O2S/c1-7-9-14(15(20)21-8-2)10-19-16(18-6)22-13(5)11(3)12(4)17/h11-14H,7-10H2,1-6H3,(H,18,19)/t11-,12?,13?,14?/m1/s1
InChIKeyTYVKXSZTOIPSHC-NTXGFPLRSA-N
XLogP3.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate?
The IUPAC name of ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate (CID 174177968) is ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate.
What is the SMILES notation for ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate?
The canonical SMILES for ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate is CCCC(CN/C(=N/C)SC(C)[C@H](C)C(C)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate?
The InChIKey is TYVKXSZTOIPSHC-NTXGFPLRSA-N. The full InChI is InChI=1S/C16H31FN2O2S/c1-7-9-14(15(20)21-8-2)10-19-16(18-6)22-13(5)11(3)12(4)17/h11-14H,7-10H2,1-6H3,(H,18,19)/t11-,12?,13?,14?/m1/s1.
What are the key properties of ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate?
ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate has a molecular weight of 334.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[C-[(3R)-4-fluoro-3-methylpentan-2-yl]sulfanyl-N-methylcarbonimidoyl]amino]methyl]pentanoate is sourced from PubChem (CID 174177968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).