(2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid

C11H21F2N3O2 — CID 153322732

IUPAC(2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid
SMILESC[C@H]1CN(CC[C@](C)(N)C(=O)O)CC(C(F)F)N1
InChIInChI=1S/C11H21F2N3O2/c1-7-5-16(6-8(15-7)9(12)13)4-3-11(2,14)10(17)18/h7-9,15H,3-6,14H2,1-2H3,(H,17,18)/t7-,8?,11-/m0/s1
InChIKeyHHIXAQCYQCOISO-OIWJFHFHSA-N
MW265.30 g/mol
LogP0.11
Rot. Bonds5

About (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid

(2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid (PubChem CID 153322732) has the molecular formula C11H21F2N3O2 and a molecular weight of 265.30 g/mol. Its IUPAC name is (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid
PubChem CID153322732
Molecular FormulaC11H21F2N3O2
Molecular Weight265.30 g/mol
Exact Mass265.16
IUPAC Name(2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid
SMILESC[C@H]1CN(CC[C@](C)(N)C(=O)O)CC(C(F)F)N1
InChIInChI=1S/C11H21F2N3O2/c1-7-5-16(6-8(15-7)9(12)13)4-3-11(2,14)10(17)18/h7-9,15H,3-6,14H2,1-2H3,(H,17,18)/t7-,8?,11-/m0/s1
InChIKeyHHIXAQCYQCOISO-OIWJFHFHSA-N
XLogP0.11
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid (CID 153322732) is (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid is C[C@H]1CN(CC[C@](C)(N)C(=O)O)CC(C(F)F)N1.
What is the InChIKey of (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid?
The InChIKey is HHIXAQCYQCOISO-OIWJFHFHSA-N. The full InChI is InChI=1S/C11H21F2N3O2/c1-7-5-16(6-8(15-7)9(12)13)4-3-11(2,14)10(17)18/h7-9,15H,3-6,14H2,1-2H3,(H,17,18)/t7-,8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid?
(2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid has a molecular weight of 265.30 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 153322732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).