[(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate

C18H35FN2O4 — CID 167319466

IUPAC[(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate
SMILESCCCCCCN[C@@H](C)C(=O)OC[C@@H](CCF)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H35FN2O4/c1-6-7-8-9-12-20-14(2)16(22)24-13-15(10-11-19)21-17(23)25-18(3,4)5/h14-15,20H,6-13H2,1-5H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyYDQKGYPRBGCHCP-LSDHHAIUSA-N
MW362.49 g/mol
LogP3.34
Rot. Bonds12

About [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate

[(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate (PubChem CID 167319466) has the molecular formula C18H35FN2O4 and a molecular weight of 362.49 g/mol. Its IUPAC name is [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate.

Molecular Properties

Compound Name[(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate
PubChem CID167319466
Molecular FormulaC18H35FN2O4
Molecular Weight362.49 g/mol
Exact Mass362.26
IUPAC Name[(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate
SMILESCCCCCCN[C@@H](C)C(=O)OC[C@@H](CCF)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H35FN2O4/c1-6-7-8-9-12-20-14(2)16(22)24-13-15(10-11-19)21-17(23)25-18(3,4)5/h14-15,20H,6-13H2,1-5H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyYDQKGYPRBGCHCP-LSDHHAIUSA-N
XLogP3.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate?
The IUPAC name of [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate (CID 167319466) is [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate.
What is the SMILES notation for [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate?
The canonical SMILES for [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate is CCCCCCN[C@@H](C)C(=O)OC[C@@H](CCF)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate?
The InChIKey is YDQKGYPRBGCHCP-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H35FN2O4/c1-6-7-8-9-12-20-14(2)16(22)24-13-15(10-11-19)21-17(23)25-18(3,4)5/h14-15,20H,6-13H2,1-5H3,(H,21,23)/t14-,15+/m0/s1.
What are the key properties of [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate?
[(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate has a molecular weight of 362.49 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (2S)-2-(hexylamino)propanoate is sourced from PubChem (CID 167319466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).