(2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid

C8H15FN2O2 — CID 91023855

IUPAC(2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid
SMILESC[C@](N)(CCC=C(F)CN)C(=O)O
InChIInChI=1S/C8H15FN2O2/c1-8(11,7(12)13)4-2-3-6(9)5-10/h3H,2,4-5,10-11H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyKIEOSFUDPCSENC-QMMMGPOBSA-N
MW190.22 g/mol
LogP0.38
Rot. Bonds5

About (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid

(2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid (PubChem CID 91023855) has the molecular formula C8H15FN2O2 and a molecular weight of 190.22 g/mol. Its IUPAC name is (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid
PubChem CID91023855
Molecular FormulaC8H15FN2O2
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name(2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid
SMILESC[C@](N)(CCC=C(F)CN)C(=O)O
InChIInChI=1S/C8H15FN2O2/c1-8(11,7(12)13)4-2-3-6(9)5-10/h3H,2,4-5,10-11H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyKIEOSFUDPCSENC-QMMMGPOBSA-N
XLogP0.38
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid?
The IUPAC name of (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid (CID 91023855) is (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid.
What is the SMILES notation for (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid?
The canonical SMILES for (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid is C[C@](N)(CCC=C(F)CN)C(=O)O.
What is the InChIKey of (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid?
The InChIKey is KIEOSFUDPCSENC-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15FN2O2/c1-8(11,7(12)13)4-2-3-6(9)5-10/h3H,2,4-5,10-11H2,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid?
(2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid has a molecular weight of 190.22 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7-diamino-6-fluoro-2-methylhept-5-enoic acid is sourced from PubChem (CID 91023855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).