(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid

C14H18BrF2NO2 — CID 67298678

IUPAC(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)F)C(=O)O
InChIInChI=1S/C14H18BrF2NO2/c1-8(2)7-11(14(19)20)18-12(13(16)17)9-3-5-10(15)6-4-9/h3-6,8,11-13,18H,7H2,1-2H3,(H,19,20)/t11-,12-/m0/s1
InChIKeySYISLCVPCXNDGQ-RYUDHWBXSA-N
MW350.20 g/mol
LogP3.84
Rot. Bonds7

About (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid (PubChem CID 67298678) has the molecular formula C14H18BrF2NO2 and a molecular weight of 350.20 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid
PubChem CID67298678
Molecular FormulaC14H18BrF2NO2
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)F)C(=O)O
InChIInChI=1S/C14H18BrF2NO2/c1-8(2)7-11(14(19)20)18-12(13(16)17)9-3-5-10(15)6-4-9/h3-6,8,11-13,18H,7H2,1-2H3,(H,19,20)/t11-,12-/m0/s1
InChIKeySYISLCVPCXNDGQ-RYUDHWBXSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid (CID 67298678) is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid?
The InChIKey is SYISLCVPCXNDGQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18BrF2NO2/c1-8(2)7-11(14(19)20)18-12(13(16)17)9-3-5-10(15)6-4-9/h3-6,8,11-13,18H,7H2,1-2H3,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid has a molecular weight of 350.20 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 67298678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).